NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
377758 |
1gh5   |
4833 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1gh5
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 1057
_Distance_constraint_stats_list.Viol_count 70
_Distance_constraint_stats_list.Viol_total 14.374
_Distance_constraint_stats_list.Viol_max 1.057
_Distance_constraint_stats_list.Viol_rms 0.0758
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0136
_Distance_constraint_stats_list.Viol_average_violations_only 0.2053
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 MET 0.000 0.000 . 0 "[ ]"
1 2 ILE 0.654 0.654 1 1 [+]
1 3 ASN 0.000 0.000 . 0 "[ ]"
1 4 ARG 0.434 0.223 1 0 "[ ]"
1 5 THR 0.009 0.009 1 0 "[ ]"
1 7 CYS 0.408 0.247 1 0 "[ ]"
1 8 ASN 0.009 0.009 1 0 "[ ]"
1 9 GLU 0.000 0.000 . 0 "[ ]"
1 11 SER 1.192 0.752 1 1 [+]
1 12 TYR 0.000 0.000 . 0 "[ ]"
1 13 LEU 0.556 0.307 1 0 "[ ]"
1 14 GLU 0.143 0.104 1 0 "[ ]"
1 15 ILE 0.000 0.000 . 0 "[ ]"
1 16 HIS 0.039 0.039 1 0 "[ ]"
1 17 ASN 0.426 0.226 1 0 "[ ]"
1 18 ASN 0.006 0.006 1 0 "[ ]"
1 19 GLU 0.000 0.000 . 0 "[ ]"
1 20 GLY 0.000 0.000 . 0 "[ ]"
1 21 ARG 0.000 0.000 . 0 "[ ]"
1 22 ASP 0.290 0.138 1 0 "[ ]"
1 23 THR 0.317 0.226 1 0 "[ ]"
1 24 LEU 0.352 0.352 1 0 "[ ]"
1 25 CYS 0.408 0.247 1 0 "[ ]"
1 26 PHE 1.120 0.352 1 0 "[ ]"
1 27 ALA 0.223 0.223 1 0 "[ ]"
1 28 ASN 0.665 0.654 1 1 [+]
1 29 ALA 0.096 0.085 1 0 "[ ]"
1 30 GLY 0.972 0.530 1 1 [+]
1 31 THR 0.000 0.000 . 0 "[ ]"
1 32 MET 0.128 0.087 1 0 "[ ]"
1 33 PRO 0.000 0.000 . 0 "[ ]"
1 34 VAL 0.048 0.048 1 0 "[ ]"
1 35 ALA 0.000 0.000 . 0 "[ ]"
1 36 ILE 0.399 0.399 1 0 "[ ]"
1 37 TYR 0.000 0.000 . 0 "[ ]"
1 38 GLY 2.085 1.057 1 1 [+]
1 39 VAL 0.192 0.192 1 0 "[ ]"
1 40 ASN 0.000 0.000 . 0 "[ ]"
1 41 TRP 0.039 0.039 1 0 "[ ]"
1 42 VAL 0.425 0.222 1 0 "[ ]"
1 43 GLU 0.143 0.104 1 0 "[ ]"
1 44 SER 0.452 0.203 1 0 "[ ]"
1 45 GLY 0.076 0.051 1 0 "[ ]"
1 46 ASN 0.000 0.000 . 0 "[ ]"
1 47 ASN 0.481 0.292 1 0 "[ ]"
1 48 VAL 0.319 0.209 1 0 "[ ]"
1 49 VAL 0.261 0.193 1 0 "[ ]"
1 50 THR 0.689 0.689 1 1 [+]
1 51 LEU 0.163 0.085 1 0 "[ ]"
1 52 GLN 0.772 0.501 1 1 [+]
1 53 PHE 0.694 0.212 1 0 "[ ]"
1 54 GLN 0.968 0.405 1 0 "[ ]"
1 55 ARG 0.304 0.304 1 0 "[ ]"
1 56 ASN 0.000 0.000 . 0 "[ ]"
1 57 LEU 0.099 0.065 1 0 "[ ]"
1 58 SER 0.000 0.000 . 0 "[ ]"
1 59 ASP 0.070 0.070 1 0 "[ ]"
1 60 PRO 0.000 0.000 . 0 "[ ]"
1 61 ARG 0.070 0.070 1 0 "[ ]"
1 62 LEU 0.271 0.271 1 0 "[ ]"
1 63 GLU 0.691 0.212 1 0 "[ ]"
1 64 THR 0.000 0.000 . 0 "[ ]"
1 65 ILE 0.103 0.085 1 0 "[ ]"
1 66 THR 0.097 0.079 1 0 "[ ]"
1 67 LEU 0.459 0.198 1 0 "[ ]"
1 68 GLN 0.000 0.000 . 0 "[ ]"
1 69 LYS 0.236 0.236 1 0 "[ ]"
1 70 TRP 1.216 0.752 1 1 [+]
1 71 GLY 0.439 0.236 1 0 "[ ]"
1 72 SER 0.000 0.000 . 0 "[ ]"
1 73 TRP 0.425 0.222 1 0 "[ ]"
1 74 ASN 0.000 0.000 . 0 "[ ]"
1 75 PRO 0.000 0.000 . 0 "[ ]"
1 76 GLY 0.002 0.002 1 0 "[ ]"
1 77 HIS 0.274 0.274 1 0 "[ ]"
1 78 ILE 2.272 1.057 1 1 [+]
1 79 HIS 1.069 0.405 1 0 "[ ]"
1 80 GLU 0.548 0.346 1 0 "[ ]"
1 81 ILE 0.399 0.399 1 0 "[ ]"
1 82 LEU 0.048 0.048 1 0 "[ ]"
1 83 SER 0.501 0.501 1 1 [+]
1 84 ILE 0.128 0.087 1 0 "[ ]"
1 85 ARG 0.689 0.689 1 1 [+]
1 86 ILE 0.887 0.530 1 1 [+]
1 87 TYR 0.319 0.209 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 MET HA 1 2 ILE H . . 3.300 2.173 2.173 2.173 . 0 0 "[ ]" 1
2 1 2 ILE H 1 30 GLY HA2 . . 5.000 3.987 3.987 3.987 . 0 0 "[ ]" 1
3 1 2 ILE H 1 30 GLY HA3 . . 3.300 2.848 2.848 2.848 . 0 0 "[ ]" 1
4 1 2 ILE HA 1 3 ASN H . . 2.900 2.202 2.202 2.202 . 0 0 "[ ]" 1
5 1 2 ILE HA 1 28 ASN HA . . 5.500 6.154 6.154 6.154 0.654 1 1 [+] 1
6 1 2 ILE HA 1 28 ASN QB . . 3.300 3.286 3.286 3.286 . 0 0 "[ ]" 1
7 1 2 ILE HB 1 3 ASN H . . 5.500 4.133 4.133 4.133 . 0 0 "[ ]" 1
8 1 2 ILE HB 1 30 GLY H . . 5.500 4.614 4.614 4.614 . 0 0 "[ ]" 1
9 1 2 ILE HB 1 30 GLY HA3 . . 5.000 2.927 2.927 2.927 . 0 0 "[ ]" 1
10 1 2 ILE HB 1 84 ILE MG . . 6.000 4.285 4.285 4.285 . 0 0 "[ ]" 1
11 1 2 ILE MG 1 3 ASN H . . 6.500 4.006 4.006 4.006 . 0 0 "[ ]" 1
12 1 2 ILE MG 1 30 GLY H . . 6.500 5.529 5.529 5.529 . 0 0 "[ ]" 1
13 1 2 ILE MG 1 30 GLY HA2 . . 6.000 4.477 4.477 4.477 . 0 0 "[ ]" 1
14 1 2 ILE MG 1 30 GLY HA3 . . 4.300 3.656 3.656 3.656 . 0 0 "[ ]" 1
15 1 2 ILE MG 1 32 MET HB2 . . 4.300 2.648 2.648 2.648 . 0 0 "[ ]" 1
16 1 2 ILE MG 1 32 MET HB3 . . 6.000 1.489 1.489 1.489 . 0 0 "[ ]" 1
17 1 2 ILE MG 1 32 MET QG . . 5.100 1.063 1.063 1.063 . 0 0 "[ ]" 1
18 1 2 ILE MG 1 32 MET ME . . 5.300 2.584 2.584 2.584 . 0 0 "[ ]" 1
19 1 2 ILE HG12 1 3 ASN H . . 5.500 3.102 3.102 3.102 . 0 0 "[ ]" 1
20 1 2 ILE HG13 1 3 ASN H . . 5.500 2.629 2.629 2.629 . 0 0 "[ ]" 1
21 1 2 ILE QG 1 3 ASN H . . 5.180 2.495 2.495 2.495 . 0 0 "[ ]" 1
22 1 2 ILE MD 1 26 PHE QD . . 6.500 2.772 2.772 2.772 . 0 0 "[ ]" 1
23 1 2 ILE MD 1 26 PHE QE . . 8.200 3.133 3.133 3.133 . 0 0 "[ ]" 1
24 1 2 ILE MD 1 30 GLY H . . 6.500 5.785 5.785 5.785 . 0 0 "[ ]" 1
25 1 2 ILE MD 1 32 MET H . . 4.300 2.149 2.149 2.149 . 0 0 "[ ]" 1
26 1 2 ILE MD 1 32 MET QB . . 7.300 3.335 3.335 3.335 . 0 0 "[ ]" 1
27 1 2 ILE MD 1 32 MET QG . . 7.300 1.736 1.736 1.736 . 0 0 "[ ]" 1
28 1 2 ILE MD 1 32 MET ME . . 7.500 1.895 1.895 1.895 . 0 0 "[ ]" 1
29 1 2 ILE MD 1 84 ILE HB . . 4.300 2.411 2.411 2.411 . 0 0 "[ ]" 1
30 1 2 ILE MD 1 84 ILE MG . . 4.700 2.069 2.069 2.069 . 0 0 "[ ]" 1
31 1 2 ILE MD 1 84 ILE MD . . 7.000 2.751 2.751 2.751 . 0 0 "[ ]" 1
32 1 2 ILE MD 1 85 ARG HA . . 6.000 4.442 4.442 4.442 . 0 0 "[ ]" 1
33 1 2 ILE MD 1 85 ARG QB . . 7.300 5.626 5.626 5.626 . 0 0 "[ ]" 1
34 1 2 ILE MD 1 86 ILE MG . . 7.000 4.991 4.991 4.991 . 0 0 "[ ]" 1
35 1 2 ILE MD 1 86 ILE QG . . 6.880 3.095 3.095 3.095 . 0 0 "[ ]" 1
36 1 2 ILE MD 1 86 ILE MD . . 5.300 2.757 2.757 2.757 . 0 0 "[ ]" 1
37 1 3 ASN H 1 27 ALA H . . 3.300 3.218 3.218 3.218 . 0 0 "[ ]" 1
38 1 3 ASN H 1 28 ASN QB . . 5.000 4.135 4.135 4.135 . 0 0 "[ ]" 1
39 1 3 ASN HA 1 4 ARG H . . 2.900 2.260 2.260 2.260 . 0 0 "[ ]" 1
40 1 3 ASN HA 1 32 MET ME . . 4.300 3.199 3.199 3.199 . 0 0 "[ ]" 1
41 1 3 ASN QB 1 32 MET ME . . 6.800 4.766 4.766 4.766 . 0 0 "[ ]" 1
42 1 4 ARG H 1 26 PHE QD . . 7.200 4.466 4.466 4.466 . 0 0 "[ ]" 1
43 1 4 ARG H 1 32 MET ME . . 6.000 3.462 3.462 3.462 . 0 0 "[ ]" 1
44 1 4 ARG HA 1 5 THR H . . 2.900 2.179 2.179 2.179 . 0 0 "[ ]" 1
45 1 4 ARG HA 1 26 PHE HA . . 3.300 3.511 3.511 3.511 0.211 1 0 "[ ]" 1
46 1 4 ARG HA 1 26 PHE QD . . 4.900 3.245 3.245 3.245 . 0 0 "[ ]" 1
47 1 4 ARG HA 1 26 PHE QE . . 5.500 3.327 3.327 3.327 . 0 0 "[ ]" 1
48 1 4 ARG HA 1 27 ALA H . . 5.000 5.223 5.223 5.223 0.223 1 0 "[ ]" 1
49 1 4 ARG QG 1 26 PHE QD . . 8.580 4.260 4.260 4.260 . 0 0 "[ ]" 1
50 1 4 ARG QG 1 32 MET ME . . 6.500 4.098 4.098 4.098 . 0 0 "[ ]" 1
51 1 4 ARG QD 1 24 LEU MD2 . . 4.500 2.245 2.245 2.245 . 0 0 "[ ]" 1
52 1 5 THR H 1 5 THR MG . . 3.700 2.065 2.065 2.065 . 0 0 "[ ]" 1
53 1 5 THR H 1 26 PHE HA . . 3.300 2.977 2.977 2.977 . 0 0 "[ ]" 1
54 1 5 THR H 1 26 PHE QD . . 7.200 4.272 4.272 4.272 . 0 0 "[ ]" 1
55 1 5 THR MG 1 8 ASN H . . 4.500 3.594 3.594 3.594 . 0 0 "[ ]" 1
56 1 5 THR MG 1 12 TYR QD . . 6.500 4.335 4.335 4.335 . 0 0 "[ ]" 1
57 1 5 THR MG 1 12 TYR QE . . 5.900 4.855 4.855 4.855 . 0 0 "[ ]" 1
58 1 5 THR MG 1 25 CYS HB2 . . 6.000 1.851 1.851 1.851 . 0 0 "[ ]" 1
59 1 5 THR MG 1 25 CYS HB3 . . 4.500 2.713 2.713 2.713 . 0 0 "[ ]" 1
60 1 5 THR MG 1 26 PHE HA . . 4.300 2.379 2.379 2.379 . 0 0 "[ ]" 1
61 1 5 THR MG 1 27 ALA H . . 4.300 3.207 3.207 3.207 . 0 0 "[ ]" 1
62 1 5 THR MG 1 27 ALA MB . . 4.700 2.379 2.379 2.379 . 0 0 "[ ]" 1
63 1 5 THR OG1 1 8 ASN ND2 . 2.700 3.200 2.691 2.691 2.691 0.009 1 0 "[ ]" 1
64 1 5 THR OG1 1 8 ASN HD21 . . 2.400 2.023 2.023 2.023 . 0 0 "[ ]" 1
65 1 5 THR O 1 7 CYS N . 2.700 3.200 3.169 3.169 3.169 . 0 0 "[ ]" 1
66 1 5 THR O 1 7 CYS H . . 2.400 2.382 2.382 2.382 . 0 0 "[ ]" 1
67 1 5 THR O 1 25 CYS N . 2.700 3.200 3.093 3.093 3.093 . 0 0 "[ ]" 1
68 1 5 THR O 1 25 CYS H . . 2.400 2.391 2.391 2.391 . 0 0 "[ ]" 1
69 1 7 CYS HA 1 8 ASN H . . 2.900 2.257 2.257 2.257 . 0 0 "[ ]" 1
70 1 7 CYS HA 1 12 TYR QD . . 5.500 3.905 3.905 3.905 . 0 0 "[ ]" 1
71 1 7 CYS HA 1 12 TYR QE . . 7.200 5.257 5.257 5.257 . 0 0 "[ ]" 1
72 1 7 CYS HA 1 25 CYS HB2 . . 5.000 3.259 3.259 3.259 . 0 0 "[ ]" 1
73 1 7 CYS CB 1 25 CYS SG . 3.000 3.100 3.261 3.261 3.261 0.161 1 0 "[ ]" 1
74 1 7 CYS HB2 1 8 ASN H . . 5.500 4.179 4.179 4.179 . 0 0 "[ ]" 1
75 1 7 CYS HB3 1 8 ASN H . . 5.500 4.199 4.199 4.199 . 0 0 "[ ]" 1
76 1 7 CYS QB 1 8 ASN H . . 5.180 3.732 3.732 3.732 . 0 0 "[ ]" 1
77 1 7 CYS QB 1 12 TYR QD . . 6.380 4.417 4.417 4.417 . 0 0 "[ ]" 1
78 1 7 CYS SG 1 25 CYS CB . 3.000 3.100 3.347 3.347 3.347 0.247 1 0 "[ ]" 1
79 1 7 CYS SG 1 25 CYS SG . . 2.100 2.068 2.068 2.068 . 0 0 "[ ]" 1
80 1 8 ASN H 1 8 ASN HD22 . . 3.300 2.659 2.659 2.659 . 0 0 "[ ]" 1
81 1 8 ASN H 1 12 TYR QD . . 7.200 4.193 4.193 4.193 . 0 0 "[ ]" 1
82 1 8 ASN H 1 12 TYR QE . . 5.500 4.445 4.445 4.445 . 0 0 "[ ]" 1
83 1 9 GLU QG 1 12 TYR QE . . 6.300 4.175 4.175 4.175 . 0 0 "[ ]" 1
84 1 11 SER HA 1 12 TYR H . . 3.300 2.517 2.517 2.517 . 0 0 "[ ]" 1
85 1 11 SER HA 1 45 GLY QA . . 5.800 1.713 1.713 1.713 . 0 0 "[ ]" 1
86 1 11 SER HA 1 46 ASN H . . 5.000 2.765 2.765 2.765 . 0 0 "[ ]" 1
87 1 11 SER HA 1 70 TRP HZ3 . . 3.300 3.095 3.095 3.095 . 0 0 "[ ]" 1
88 1 11 SER HA 1 70 TRP HZ2 . . 5.500 5.590 5.590 5.590 0.090 1 0 "[ ]" 1
89 1 11 SER HA 1 70 TRP HH2 . . 3.300 4.052 4.052 4.052 0.752 1 1 [+] 1
90 1 11 SER HB2 1 46 ASN H . . 5.000 2.221 2.221 2.221 . 0 0 "[ ]" 1
91 1 11 SER HB2 1 46 ASN HB2 . . 6.750 3.934 3.934 3.934 . 0 0 "[ ]" 1
92 1 11 SER HB2 1 46 ASN HB3 . . 6.750 2.839 2.839 2.839 . 0 0 "[ ]" 1
93 1 11 SER HB2 1 70 TRP HZ3 . . 5.000 4.159 4.159 4.159 . 0 0 "[ ]" 1
94 1 11 SER HB2 1 70 TRP HZ2 . . 5.000 4.537 4.537 4.537 . 0 0 "[ ]" 1
95 1 11 SER HB2 1 70 TRP HH2 . . 3.300 3.649 3.649 3.649 0.349 1 0 "[ ]" 1
96 1 11 SER HB3 1 46 ASN H . . 5.000 3.630 3.630 3.630 . 0 0 "[ ]" 1
97 1 11 SER HB3 1 46 ASN HB2 . . 6.750 5.035 5.035 5.035 . 0 0 "[ ]" 1
98 1 11 SER HB3 1 46 ASN HB3 . . 6.750 4.170 4.170 4.170 . 0 0 "[ ]" 1
99 1 11 SER HB3 1 70 TRP HZ3 . . 5.000 3.765 3.765 3.765 . 0 0 "[ ]" 1
100 1 11 SER HB3 1 70 TRP HZ2 . . 5.000 4.658 4.658 4.658 . 0 0 "[ ]" 1
101 1 11 SER HB3 1 70 TRP HH2 . . 3.300 2.980 2.980 2.980 . 0 0 "[ ]" 1
102 1 11 SER QB 1 46 ASN QB . . 5.810 2.727 2.727 2.727 . 0 0 "[ ]" 1
103 1 12 TYR H 1 12 TYR HB2 . . 3.300 2.727 2.727 2.727 . 0 0 "[ ]" 1
104 1 12 TYR HA 1 13 LEU H . . 2.900 2.564 2.564 2.564 . 0 0 "[ ]" 1
105 1 12 TYR HA 1 27 ALA MB . . 6.500 4.957 4.957 4.957 . 0 0 "[ ]" 1
106 1 12 TYR HA 1 47 ASN HD21 . . 5.000 4.254 4.254 4.254 . 0 0 "[ ]" 1
107 1 12 TYR HA 1 47 ASN HD22 . . 3.300 2.909 2.909 2.909 . 0 0 "[ ]" 1
108 1 12 TYR HB2 1 13 LEU H . . 5.000 3.625 3.625 3.625 . 0 0 "[ ]" 1
109 1 12 TYR HB3 1 13 LEU H . . 3.300 2.188 2.188 2.188 . 0 0 "[ ]" 1
110 1 12 TYR QD 1 13 LEU H . . 7.700 3.123 3.123 3.123 . 0 0 "[ ]" 1
111 1 12 TYR QD 1 13 LEU HB2 . . 7.700 5.550 5.550 5.550 . 0 0 "[ ]" 1
112 1 12 TYR QD 1 13 LEU HB3 . . 7.700 4.788 4.788 4.788 . 0 0 "[ ]" 1
113 1 12 TYR QD 1 25 CYS HB2 . . 7.200 5.972 5.972 5.972 . 0 0 "[ ]" 1
114 1 12 TYR QD 1 25 CYS HB3 . . 5.500 4.898 4.898 4.898 . 0 0 "[ ]" 1
115 1 12 TYR QD 1 27 ALA HA . . 7.700 2.639 2.639 2.639 . 0 0 "[ ]" 1
116 1 12 TYR QD 1 27 ALA MB . . 5.900 3.170 3.170 3.170 . 0 0 "[ ]" 1
117 1 12 TYR QE 1 25 CYS HB2 . . 7.700 7.355 7.355 7.355 . 0 0 "[ ]" 1
118 1 12 TYR QE 1 25 CYS HB3 . . 7.700 6.627 6.627 6.627 . 0 0 "[ ]" 1
119 1 12 TYR QE 1 27 ALA MB . . 6.500 2.616 2.616 2.616 . 0 0 "[ ]" 1
120 1 12 TYR O 1 45 GLY N . 2.700 3.200 2.984 2.984 2.984 . 0 0 "[ ]" 1
121 1 12 TYR O 1 45 GLY H . . 2.400 1.976 1.976 1.976 . 0 0 "[ ]" 1
122 1 13 LEU N 1 26 PHE O . 2.700 3.200 3.507 3.507 3.507 0.307 1 0 "[ ]" 1
123 1 13 LEU H 1 13 LEU HB2 . . 3.300 3.064 3.064 3.064 . 0 0 "[ ]" 1
124 1 13 LEU H 1 13 LEU HB3 . . 3.300 2.224 2.224 2.224 . 0 0 "[ ]" 1
125 1 13 LEU H 1 13 LEU MD2 . . 4.800 4.024 4.024 4.024 . 0 0 "[ ]" 1
126 1 13 LEU H 1 26 PHE H . . 5.000 3.735 3.735 3.735 . 0 0 "[ ]" 1
127 1 13 LEU H 1 26 PHE O . . 2.400 2.650 2.650 2.650 0.250 1 0 "[ ]" 1
128 1 13 LEU HA 1 13 LEU MD1 . . 4.300 2.578 2.578 2.578 . 0 0 "[ ]" 1
129 1 13 LEU HA 1 14 GLU H . . 2.900 2.176 2.176 2.176 . 0 0 "[ ]" 1
130 1 13 LEU HA 1 44 SER HA . . 3.300 2.529 2.529 2.529 . 0 0 "[ ]" 1
131 1 13 LEU MD1 1 14 GLU H . . 3.700 2.512 2.512 2.512 . 0 0 "[ ]" 1
132 1 13 LEU MD1 1 26 PHE QD . . 6.500 4.184 4.184 4.184 . 0 0 "[ ]" 1
133 1 13 LEU MD1 1 42 VAL MG1 . . 5.300 1.978 1.978 1.978 . 0 0 "[ ]" 1
134 1 13 LEU MD1 1 42 VAL MG2 . . 7.000 3.489 3.489 3.489 . 0 0 "[ ]" 1
135 1 13 LEU MD1 1 44 SER HA . . 3.900 3.423 3.423 3.423 . 0 0 "[ ]" 1
136 1 13 LEU MD1 1 44 SER HB2 . . 6.000 4.943 4.943 4.943 . 0 0 "[ ]" 1
137 1 13 LEU MD1 1 44 SER HB3 . . 6.000 3.921 3.921 3.921 . 0 0 "[ ]" 1
138 1 13 LEU MD1 1 49 VAL QG . . 5.900 2.478 2.478 2.478 . 0 0 "[ ]" 1
139 1 13 LEU MD2 1 14 GLU H . . 6.500 4.451 4.451 4.451 . 0 0 "[ ]" 1
140 1 13 LEU MD2 1 27 ALA H . . 6.500 5.367 5.367 5.367 . 0 0 "[ ]" 1
141 1 13 LEU MD2 1 42 VAL MG1 . . 7.500 3.809 3.809 3.809 . 0 0 "[ ]" 1
142 1 13 LEU MD2 1 49 VAL QG . . 6.500 1.944 1.944 1.944 . 0 0 "[ ]" 1
143 1 13 LEU QD 1 49 VAL QG . . 7.100 1.877 1.877 1.877 . 0 0 "[ ]" 1
144 1 13 LEU O 1 26 PHE N . 2.700 3.200 2.798 2.798 2.798 . 0 0 "[ ]" 1
145 1 13 LEU O 1 26 PHE H . . 2.400 1.813 1.813 1.813 . 0 0 "[ ]" 1
146 1 14 GLU N 1 43 GLU O . 2.700 3.200 3.196 3.196 3.196 . 0 0 "[ ]" 1
147 1 14 GLU H 1 14 GLU HB2 . . 3.300 2.818 2.818 2.818 . 0 0 "[ ]" 1
148 1 14 GLU H 1 43 GLU H . . 5.000 2.636 2.636 2.636 . 0 0 "[ ]" 1
149 1 14 GLU H 1 43 GLU O . . 2.400 2.229 2.229 2.229 . 0 0 "[ ]" 1
150 1 14 GLU H 1 44 SER HA . . 5.000 3.895 3.895 3.895 . 0 0 "[ ]" 1
151 1 14 GLU HA 1 15 ILE H . . 2.900 2.256 2.256 2.256 . 0 0 "[ ]" 1
152 1 14 GLU HA 1 23 THR MG . . 6.000 3.782 3.782 3.782 . 0 0 "[ ]" 1
153 1 14 GLU HA 1 25 CYS HA . . 3.300 2.281 2.281 2.281 . 0 0 "[ ]" 1
154 1 14 GLU HA 1 26 PHE H . . 5.500 3.306 3.306 3.306 . 0 0 "[ ]" 1
155 1 14 GLU HB2 1 16 HIS HD2 . . 5.000 4.346 4.346 4.346 . 0 0 "[ ]" 1
156 1 14 GLU HB2 1 23 THR MG . . 4.300 3.757 3.757 3.757 . 0 0 "[ ]" 1
157 1 14 GLU HB3 1 16 HIS HD2 . . 5.000 4.821 4.821 4.821 . 0 0 "[ ]" 1
158 1 14 GLU HB3 1 23 THR MG . . 4.300 2.628 2.628 2.628 . 0 0 "[ ]" 1
159 1 14 GLU QG 1 23 THR MG . . 6.880 3.805 3.805 3.805 . 0 0 "[ ]" 1
160 1 14 GLU O 1 43 GLU N . 2.700 3.200 2.596 2.596 2.596 0.104 1 0 "[ ]" 1
161 1 14 GLU O 1 43 GLU H . . 2.400 1.661 1.661 1.661 0.039 1 0 "[ ]" 1
162 1 15 ILE N 1 24 LEU O . 2.700 3.200 2.944 2.944 2.944 . 0 0 "[ ]" 1
163 1 15 ILE H 1 15 ILE HB . . 3.300 2.703 2.703 2.703 . 0 0 "[ ]" 1
164 1 15 ILE H 1 15 ILE QG . . 4.180 2.979 2.979 2.979 . 0 0 "[ ]" 1
165 1 15 ILE H 1 23 THR MG . . 6.000 2.931 2.931 2.931 . 0 0 "[ ]" 1
166 1 15 ILE H 1 24 LEU H . . 5.000 2.317 2.317 2.317 . 0 0 "[ ]" 1
167 1 15 ILE H 1 24 LEU O . . 2.400 2.068 2.068 2.068 . 0 0 "[ ]" 1
168 1 15 ILE H 1 25 CYS HA . . 5.000 3.801 3.801 3.801 . 0 0 "[ ]" 1
169 1 15 ILE HA 1 16 HIS H . . 2.900 2.162 2.162 2.162 . 0 0 "[ ]" 1
170 1 15 ILE HA 1 16 HIS HD2 . . 5.000 3.491 3.491 3.491 . 0 0 "[ ]" 1
171 1 15 ILE HA 1 42 VAL HA . . 5.000 2.365 2.365 2.365 . 0 0 "[ ]" 1
172 1 15 ILE HA 1 42 VAL MG1 . . 6.000 3.353 3.353 3.353 . 0 0 "[ ]" 1
173 1 15 ILE HA 1 42 VAL MG2 . . 4.300 1.769 1.769 1.769 . 0 0 "[ ]" 1
174 1 15 ILE HA 1 43 GLU H . . 5.000 3.505 3.505 3.505 . 0 0 "[ ]" 1
175 1 15 ILE HB 1 24 LEU H . . 5.500 3.500 3.500 3.500 . 0 0 "[ ]" 1
176 1 15 ILE HB 1 24 LEU HB2 . . 5.000 2.818 2.818 2.818 . 0 0 "[ ]" 1
177 1 15 ILE HB 1 24 LEU HB3 . . 5.500 4.583 4.583 4.583 . 0 0 "[ ]" 1
178 1 15 ILE HB 1 24 LEU HG . . 5.000 4.533 4.533 4.533 . 0 0 "[ ]" 1
179 1 15 ILE MG 1 24 LEU MD1 . . 7.000 2.663 2.663 2.663 . 0 0 "[ ]" 1
180 1 15 ILE MG 1 36 ILE MG . . 5.300 1.717 1.717 1.717 . 0 0 "[ ]" 1
181 1 15 ILE MG 1 36 ILE MD . . 7.000 2.248 2.248 2.248 . 0 0 "[ ]" 1
182 1 15 ILE MG 1 39 VAL MG1 . . 5.300 2.483 2.483 2.483 . 0 0 "[ ]" 1
183 1 15 ILE MG 1 39 VAL MG2 . . 4.700 2.957 2.957 2.957 . 0 0 "[ ]" 1
184 1 15 ILE MG 1 42 VAL MG2 . . 5.300 1.925 1.925 1.925 . 0 0 "[ ]" 1
185 1 15 ILE HG12 1 42 VAL QG . . 7.700 1.572 1.572 1.572 . 0 0 "[ ]" 1
186 1 15 ILE HG13 1 42 VAL QG . . 7.700 2.433 2.433 2.433 . 0 0 "[ ]" 1
187 1 15 ILE QG 1 42 VAL QG . . 7.400 1.554 1.554 1.554 . 0 0 "[ ]" 1
188 1 15 ILE MD 1 24 LEU MD1 . . 5.300 3.203 3.203 3.203 . 0 0 "[ ]" 1
189 1 15 ILE MD 1 36 ILE MG . . 7.500 3.416 3.416 3.416 . 0 0 "[ ]" 1
190 1 15 ILE MD 1 36 ILE MD . . 5.300 1.696 1.696 1.696 . 0 0 "[ ]" 1
191 1 15 ILE MD 1 39 VAL MG2 . . 7.000 4.395 4.395 4.395 . 0 0 "[ ]" 1
192 1 15 ILE MD 1 42 VAL MG1 . . 5.300 3.211 3.211 3.211 . 0 0 "[ ]" 1
193 1 15 ILE MD 1 42 VAL MG2 . . 5.300 2.949 2.949 2.949 . 0 0 "[ ]" 1
194 1 15 ILE MD 1 51 LEU MD1 . . 7.000 1.986 1.986 1.986 . 0 0 "[ ]" 1
195 1 15 ILE MD 1 51 LEU MD2 . . 5.300 2.208 2.208 2.208 . 0 0 "[ ]" 1
196 1 15 ILE MD 1 84 ILE MG . . 7.000 3.647 3.647 3.647 . 0 0 "[ ]" 1
197 1 15 ILE MD 1 84 ILE MD . . 5.300 2.130 2.130 2.130 . 0 0 "[ ]" 1
198 1 15 ILE O 1 24 LEU N . 2.700 3.200 2.778 2.778 2.778 . 0 0 "[ ]" 1
199 1 15 ILE O 1 24 LEU H . . 2.400 1.950 1.950 1.950 . 0 0 "[ ]" 1
200 1 16 HIS N 1 41 TRP O . 2.700 3.200 3.239 3.239 3.239 0.039 1 0 "[ ]" 1
201 1 16 HIS H 1 16 HIS HD2 . . 3.300 2.381 2.381 2.381 . 0 0 "[ ]" 1
202 1 16 HIS H 1 17 ASN H . . 5.500 4.090 4.090 4.090 . 0 0 "[ ]" 1
203 1 16 HIS H 1 41 TRP H . . 5.500 3.657 3.657 3.657 . 0 0 "[ ]" 1
204 1 16 HIS H 1 41 TRP O . . 2.400 2.237 2.237 2.237 . 0 0 "[ ]" 1
205 1 16 HIS H 1 42 VAL HA . . 3.300 3.188 3.188 3.188 . 0 0 "[ ]" 1
206 1 16 HIS HA 1 17 ASN H . . 3.300 2.201 2.201 2.201 . 0 0 "[ ]" 1
207 1 16 HIS HA 1 23 THR HA . . 3.300 2.052 2.052 2.052 . 0 0 "[ ]" 1
208 1 16 HIS HA 1 24 LEU H . . 5.500 3.682 3.682 3.682 . 0 0 "[ ]" 1
209 1 16 HIS HD2 1 23 THR MG . . 6.000 3.824 3.824 3.824 . 0 0 "[ ]" 1
210 1 16 HIS HD2 1 41 TRP HD1 . . 5.500 2.650 2.650 2.650 . 0 0 "[ ]" 1
211 1 16 HIS HD2 1 41 TRP HE1 . . 5.000 4.700 4.700 4.700 . 0 0 "[ ]" 1
212 1 16 HIS HD2 1 42 VAL HA . . 3.300 3.118 3.118 3.118 . 0 0 "[ ]" 1
213 1 16 HIS HD2 1 43 GLU H . . 5.000 4.018 4.018 4.018 . 0 0 "[ ]" 1
214 1 16 HIS HD2 1 43 GLU HG2 . . 5.500 3.769 3.769 3.769 . 0 0 "[ ]" 1
215 1 16 HIS HD2 1 43 GLU HG3 . . 5.500 3.406 3.406 3.406 . 0 0 "[ ]" 1
216 1 16 HIS HE1 1 40 ASN HB2 . . 5.000 3.478 3.478 3.478 . 0 0 "[ ]" 1
217 1 16 HIS HE1 1 40 ASN HB3 . . 5.000 3.278 3.278 3.278 . 0 0 "[ ]" 1
218 1 16 HIS HE1 1 40 ASN QB . . 4.140 3.001 3.001 3.001 . 0 0 "[ ]" 1
219 1 16 HIS HE1 1 41 TRP HA . . 5.000 4.562 4.562 4.562 . 0 0 "[ ]" 1
220 1 16 HIS HE1 1 41 TRP HB2 . . 5.000 2.889 2.889 2.889 . 0 0 "[ ]" 1
221 1 16 HIS HE1 1 41 TRP HB3 . . 5.000 1.761 1.761 1.761 . 0 0 "[ ]" 1
222 1 17 ASN N 1 22 ASP O . 2.700 3.200 3.338 3.338 3.338 0.138 1 0 "[ ]" 1
223 1 17 ASN H 1 17 ASN HB3 . . 3.300 2.960 2.960 2.960 . 0 0 "[ ]" 1
224 1 17 ASN H 1 22 ASP H . . 5.000 3.534 3.534 3.534 . 0 0 "[ ]" 1
225 1 17 ASN H 1 22 ASP HB2 . . 5.500 4.139 4.139 4.139 . 0 0 "[ ]" 1
226 1 17 ASN H 1 22 ASP O . . 2.400 2.462 2.462 2.462 0.062 1 0 "[ ]" 1
227 1 17 ASN H 1 23 THR HA . . 3.500 3.726 3.726 3.726 0.226 1 0 "[ ]" 1
228 1 17 ASN H 1 36 ILE QG . . 5.880 4.871 4.871 4.871 . 0 0 "[ ]" 1
229 1 17 ASN HA 1 18 ASN H . . 3.300 2.702 2.702 2.702 . 0 0 "[ ]" 1
230 1 17 ASN HA 1 20 GLY H . . 5.000 3.409 3.409 3.409 . 0 0 "[ ]" 1
231 1 17 ASN HA 1 39 VAL H . . 5.500 4.753 4.753 4.753 . 0 0 "[ ]" 1
232 1 17 ASN HA 1 39 VAL HA . . 3.300 2.635 2.635 2.635 . 0 0 "[ ]" 1
233 1 17 ASN HA 1 40 ASN H . . 3.300 2.333 2.333 2.333 . 0 0 "[ ]" 1
234 1 17 ASN HA 1 41 TRP H . . 5.000 3.965 3.965 3.965 . 0 0 "[ ]" 1
235 1 17 ASN HB2 1 18 ASN H . . 3.300 1.954 1.954 1.954 . 0 0 "[ ]" 1
236 1 17 ASN HB2 1 39 VAL HA . . 5.500 3.271 3.271 3.271 . 0 0 "[ ]" 1
237 1 17 ASN HB2 1 39 VAL MG1 . . 6.000 4.929 4.929 4.929 . 0 0 "[ ]" 1
238 1 17 ASN HB2 1 39 VAL MG2 . . 6.000 3.656 3.656 3.656 . 0 0 "[ ]" 1
239 1 17 ASN HB2 1 40 ASN H . . 5.500 4.313 4.313 4.313 . 0 0 "[ ]" 1
240 1 17 ASN HB3 1 18 ASN H . . 5.000 3.495 3.495 3.495 . 0 0 "[ ]" 1
241 1 17 ASN HB3 1 39 VAL HA . . 5.500 2.387 2.387 2.387 . 0 0 "[ ]" 1
242 1 17 ASN HB3 1 39 VAL MG1 . . 6.000 3.744 3.744 3.744 . 0 0 "[ ]" 1
243 1 17 ASN HB3 1 39 VAL MG2 . . 6.000 2.886 2.886 2.886 . 0 0 "[ ]" 1
244 1 17 ASN HB3 1 40 ASN H . . 5.000 3.790 3.790 3.790 . 0 0 "[ ]" 1
245 1 17 ASN HD21 1 18 ASN H . . 5.000 4.220 4.220 4.220 . 0 0 "[ ]" 1
246 1 17 ASN HD21 1 37 TYR H . . 5.000 2.204 2.204 2.204 . 0 0 "[ ]" 1
247 1 17 ASN HD21 1 39 VAL QG . . 7.200 3.747 3.747 3.747 . 0 0 "[ ]" 1
248 1 17 ASN HD22 1 18 ASN H . . 5.500 5.047 5.047 5.047 . 0 0 "[ ]" 1
249 1 17 ASN HD22 1 37 TYR H . . 5.000 2.890 2.890 2.890 . 0 0 "[ ]" 1
250 1 17 ASN HD22 1 39 VAL QG . . 7.200 4.972 4.972 4.972 . 0 0 "[ ]" 1
251 1 17 ASN O 1 21 ARG N . 2.700 3.200 2.798 2.798 2.798 . 0 0 "[ ]" 1
252 1 17 ASN O 1 21 ARG H . . 2.400 1.804 1.804 1.804 . 0 0 "[ ]" 1
253 1 18 ASN N 1 38 GLY O . 2.700 3.200 2.694 2.694 2.694 0.006 1 0 "[ ]" 1
254 1 18 ASN H 1 18 ASN HA . . 2.700 2.288 2.288 2.288 . 0 0 "[ ]" 1
255 1 18 ASN H 1 18 ASN QB . . 3.680 3.227 3.227 3.227 . 0 0 "[ ]" 1
256 1 18 ASN H 1 19 GLU H . . 5.000 2.660 2.660 2.660 . 0 0 "[ ]" 1
257 1 18 ASN H 1 38 GLY O . . 2.400 1.902 1.902 1.902 . 0 0 "[ ]" 1
258 1 18 ASN H 1 39 VAL HA . . 5.500 4.289 4.289 4.289 . 0 0 "[ ]" 1
259 1 18 ASN HA 1 19 GLU H . . 3.300 2.904 2.904 2.904 . 0 0 "[ ]" 1
260 1 18 ASN QB 1 22 ASP HB2 . . 6.380 3.738 3.738 3.738 . 0 0 "[ ]" 1
261 1 18 ASN QB 1 22 ASP HB3 . . 6.380 5.319 5.319 5.319 . 0 0 "[ ]" 1
262 1 18 ASN HD21 1 22 ASP HB2 . . 3.300 2.896 2.896 2.896 . 0 0 "[ ]" 1
263 1 18 ASN HD21 1 22 ASP HB3 . . 5.000 4.584 4.584 4.584 . 0 0 "[ ]" 1
264 1 19 GLU H 1 19 GLU HA . . 2.700 2.289 2.289 2.289 . 0 0 "[ ]" 1
265 1 19 GLU H 1 19 GLU HG2 . . 5.000 3.571 3.571 3.571 . 0 0 "[ ]" 1
266 1 19 GLU H 1 19 GLU HG3 . . 5.000 2.875 2.875 2.875 . 0 0 "[ ]" 1
267 1 19 GLU H 1 20 GLY H . . 5.000 2.576 2.576 2.576 . 0 0 "[ ]" 1
268 1 19 GLU H 1 40 ASN QD . . 5.000 2.468 2.468 2.468 . 0 0 "[ ]" 1
269 1 19 GLU HA 1 20 GLY H . . 3.300 2.949 2.949 2.949 . 0 0 "[ ]" 1
270 1 19 GLU HA 1 40 ASN QD . . 3.300 3.274 3.274 3.274 . 0 0 "[ ]" 1
271 1 19 GLU QG 1 40 ASN H . . 6.300 6.072 6.072 6.072 . 0 0 "[ ]" 1
272 1 19 GLU QG 1 40 ASN QD . . 5.800 2.996 2.996 2.996 . 0 0 "[ ]" 1
273 1 20 GLY H 1 21 ARG H . . 3.300 2.444 2.444 2.444 . 0 0 "[ ]" 1
274 1 20 GLY HA2 1 21 ARG H . . 3.300 2.804 2.804 2.804 . 0 0 "[ ]" 1
275 1 20 GLY HA2 1 22 ASP H . . 5.000 4.091 4.091 4.091 . 0 0 "[ ]" 1
276 1 21 ARG H 1 21 ARG HB2 . . 3.300 2.544 2.544 2.544 . 0 0 "[ ]" 1
277 1 21 ARG H 1 21 ARG HB3 . . 3.300 2.721 2.721 2.721 . 0 0 "[ ]" 1
278 1 21 ARG H 1 21 ARG QD . . 5.800 4.338 4.338 4.338 . 0 0 "[ ]" 1
279 1 21 ARG H 1 22 ASP H . . 2.900 2.236 2.236 2.236 . 0 0 "[ ]" 1
280 1 21 ARG QD 1 22 ASP H . . 4.100 3.588 3.588 3.588 . 0 0 "[ ]" 1
281 1 22 ASP HA 1 23 THR H . . 2.900 2.167 2.167 2.167 . 0 0 "[ ]" 1
282 1 22 ASP HB2 1 23 THR H . . 5.000 4.423 4.423 4.423 . 0 0 "[ ]" 1
283 1 22 ASP HB3 1 23 THR H . . 3.500 3.591 3.591 3.591 0.091 1 0 "[ ]" 1
284 1 23 THR HA 1 24 LEU H . . 2.900 2.281 2.281 2.281 . 0 0 "[ ]" 1
285 1 24 LEU H 1 24 LEU HB2 . . 3.300 2.915 2.915 2.915 . 0 0 "[ ]" 1
286 1 24 LEU HA 1 25 CYS H . . 2.900 2.163 2.163 2.163 . 0 0 "[ ]" 1
287 1 24 LEU HB2 1 25 CYS H . . 5.000 4.213 4.213 4.213 . 0 0 "[ ]" 1
288 1 24 LEU HB2 1 26 PHE QD . . 5.500 3.867 3.867 3.867 . 0 0 "[ ]" 1
289 1 24 LEU HB2 1 26 PHE QE . . 5.500 2.424 2.424 2.424 . 0 0 "[ ]" 1
290 1 24 LEU HB2 1 26 PHE HZ . . 3.300 3.652 3.652 3.652 0.352 1 0 "[ ]" 1
291 1 24 LEU HB3 1 25 CYS H . . 5.000 3.667 3.667 3.667 . 0 0 "[ ]" 1
292 1 24 LEU HB3 1 26 PHE HZ . . 3.300 3.272 3.272 3.272 . 0 0 "[ ]" 1
293 1 24 LEU QD 1 26 PHE QE . . 7.100 2.972 2.972 2.972 . 0 0 "[ ]" 1
294 1 24 LEU QD 1 26 PHE HZ . . 4.900 3.127 3.127 3.127 . 0 0 "[ ]" 1
295 1 25 CYS H 1 25 CYS HB2 . . 3.300 2.631 2.631 2.631 . 0 0 "[ ]" 1
296 1 25 CYS H 1 26 PHE QE . . 7.700 5.392 5.392 5.392 . 0 0 "[ ]" 1
297 1 25 CYS HA 1 26 PHE H . . 2.900 2.165 2.165 2.165 . 0 0 "[ ]" 1
298 1 25 CYS HA 1 26 PHE QD . . 5.500 3.964 3.964 3.964 . 0 0 "[ ]" 1
299 1 26 PHE HA 1 27 ALA H . . 2.900 2.332 2.332 2.332 . 0 0 "[ ]" 1
300 1 26 PHE HB2 1 27 ALA H . . 5.000 3.884 3.884 3.884 . 0 0 "[ ]" 1
301 1 26 PHE HB3 1 27 ALA H . . 3.300 2.708 2.708 2.708 . 0 0 "[ ]" 1
302 1 26 PHE QB 1 86 ILE MD . . 5.100 2.443 2.443 2.443 . 0 0 "[ ]" 1
303 1 26 PHE QD 1 27 ALA H . . 5.500 3.671 3.671 3.671 . 0 0 "[ ]" 1
304 1 26 PHE QD 1 32 MET ME . . 6.500 2.494 2.494 2.494 . 0 0 "[ ]" 1
305 1 26 PHE QD 1 84 ILE MD . . 6.500 2.765 2.765 2.765 . 0 0 "[ ]" 1
306 1 26 PHE QE 1 32 MET ME . . 5.900 1.859 1.859 1.859 . 0 0 "[ ]" 1
307 1 26 PHE QE 1 34 VAL MG1 . . 5.900 2.934 2.934 2.934 . 0 0 "[ ]" 1
308 1 26 PHE QE 1 36 ILE MD . . 6.500 2.773 2.773 2.773 . 0 0 "[ ]" 1
309 1 26 PHE QE 1 84 ILE MG . . 8.200 4.176 4.176 4.176 . 0 0 "[ ]" 1
310 1 26 PHE QE 1 84 ILE MD . . 6.500 2.403 2.403 2.403 . 0 0 "[ ]" 1
311 1 26 PHE HZ 1 32 MET ME . . 4.300 3.384 3.384 3.384 . 0 0 "[ ]" 1
312 1 26 PHE HZ 1 34 VAL MG1 . . 3.700 2.855 2.855 2.855 . 0 0 "[ ]" 1
313 1 26 PHE HZ 1 36 ILE MD . . 4.300 3.287 3.287 3.287 . 0 0 "[ ]" 1
314 1 26 PHE HZ 1 84 ILE MD . . 4.300 2.917 2.917 2.917 . 0 0 "[ ]" 1
315 1 27 ALA HA 1 28 ASN H . . 2.900 2.555 2.555 2.555 . 0 0 "[ ]" 1
316 1 27 ALA HA 1 86 ILE MG . . 6.500 4.334 4.334 4.334 . 0 0 "[ ]" 1
317 1 27 ALA HA 1 86 ILE MD . . 4.300 3.451 3.451 3.451 . 0 0 "[ ]" 1
318 1 27 ALA MB 1 28 ASN H . . 3.700 2.398 2.398 2.398 . 0 0 "[ ]" 1
319 1 27 ALA MB 1 86 ILE MD . . 7.500 4.257 4.257 4.257 . 0 0 "[ ]" 1
320 1 28 ASN H 1 28 ASN HA . . 2.700 2.289 2.289 2.289 . 0 0 "[ ]" 1
321 1 28 ASN H 1 29 ALA H . . 5.500 4.248 4.248 4.248 . 0 0 "[ ]" 1
322 1 28 ASN HA 1 29 ALA H . . 2.900 2.259 2.259 2.259 . 0 0 "[ ]" 1
323 1 28 ASN QB 1 29 ALA H . . 2.900 2.911 2.911 2.911 0.011 1 0 "[ ]" 1
324 1 29 ALA H 1 30 GLY H . . 5.500 2.661 2.661 2.661 . 0 0 "[ ]" 1
325 1 29 ALA H 1 86 ILE MG . . 6.000 3.430 3.430 3.430 . 0 0 "[ ]" 1
326 1 29 ALA HA 1 30 GLY H . . 3.300 3.385 3.385 3.385 0.085 1 0 "[ ]" 1
327 1 29 ALA HA 1 86 ILE H . . 5.000 4.375 4.375 4.375 . 0 0 "[ ]" 1
328 1 29 ALA HA 1 86 ILE HB . . 3.300 2.016 2.016 2.016 . 0 0 "[ ]" 1
329 1 29 ALA HA 1 86 ILE MG . . 3.700 1.347 1.347 1.347 . 0 0 "[ ]" 1
330 1 29 ALA HA 1 86 ILE MD . . 6.500 3.066 3.066 3.066 . 0 0 "[ ]" 1
331 1 29 ALA MB 1 86 ILE MG . . 5.500 2.929 2.929 2.929 . 0 0 "[ ]" 1
332 1 29 ALA MB 1 87 TYR HA . . 6.000 3.379 3.379 3.379 . 0 0 "[ ]" 1
333 1 30 GLY H 1 86 ILE H . . 5.000 5.530 5.530 5.530 0.530 1 1 [+] 1
334 1 30 GLY H 1 86 ILE HB . . 3.800 3.599 3.599 3.599 . 0 0 "[ ]" 1
335 1 30 GLY H 1 86 ILE MG . . 6.000 3.936 3.936 3.936 . 0 0 "[ ]" 1
336 1 30 GLY HA2 1 31 THR H . . 2.900 2.342 2.342 2.342 . 0 0 "[ ]" 1
337 1 30 GLY O 1 86 ILE N . 2.700 3.200 3.324 3.324 3.324 0.124 1 0 "[ ]" 1
338 1 30 GLY O 1 86 ILE H . . 2.400 2.633 2.633 2.633 0.233 1 0 "[ ]" 1
339 1 31 THR HA 1 32 MET H . . 2.900 2.162 2.162 2.162 . 0 0 "[ ]" 1
340 1 31 THR HA 1 85 ARG HA . . 3.300 2.532 2.532 2.532 . 0 0 "[ ]" 1
341 1 31 THR HA 1 86 ILE H . . 5.000 2.966 2.966 2.966 . 0 0 "[ ]" 1
342 1 31 THR HB 1 32 MET H . . 5.000 4.427 4.427 4.427 . 0 0 "[ ]" 1
343 1 31 THR MG 1 32 MET H . . 3.900 2.761 2.761 2.761 . 0 0 "[ ]" 1
344 1 31 THR MG 1 32 MET HA . . 6.500 3.504 3.504 3.504 . 0 0 "[ ]" 1
345 1 31 THR MG 1 83 SER QB . . 6.800 4.337 4.337 4.337 . 0 0 "[ ]" 1
346 1 31 THR MG 1 85 ARG HA . . 6.000 1.917 1.917 1.917 . 0 0 "[ ]" 1
347 1 31 THR OG1 1 86 ILE N . 2.700 3.200 2.884 2.884 2.884 . 0 0 "[ ]" 1
348 1 31 THR OG1 1 86 ILE H . . 2.400 1.974 1.974 1.974 . 0 0 "[ ]" 1
349 1 32 MET N 1 84 ILE O . 2.700 3.200 2.858 2.858 2.858 . 0 0 "[ ]" 1
350 1 32 MET H 1 84 ILE H . . 3.500 3.309 3.309 3.309 . 0 0 "[ ]" 1
351 1 32 MET H 1 84 ILE MG . . 6.500 3.546 3.546 3.546 . 0 0 "[ ]" 1
352 1 32 MET H 1 84 ILE O . . 2.400 2.136 2.136 2.136 . 0 0 "[ ]" 1
353 1 32 MET H 1 85 ARG HA . . 5.000 3.816 3.816 3.816 . 0 0 "[ ]" 1
354 1 32 MET HA 1 33 PRO HD2 . . 3.300 2.376 2.376 2.376 . 0 0 "[ ]" 1
355 1 32 MET HA 1 33 PRO HD3 . . 3.300 2.290 2.290 2.290 . 0 0 "[ ]" 1
356 1 32 MET QB 1 33 PRO HD2 . . 5.800 1.886 1.886 1.886 . 0 0 "[ ]" 1
357 1 32 MET QB 1 33 PRO HD3 . . 5.800 3.266 3.266 3.266 . 0 0 "[ ]" 1
358 1 32 MET QG 1 34 VAL MG1 . . 5.100 2.097 2.097 2.097 . 0 0 "[ ]" 1
359 1 32 MET ME 1 34 VAL HA . . 6.000 4.139 4.139 4.139 . 0 0 "[ ]" 1
360 1 32 MET ME 1 34 VAL MG1 . . 4.700 1.925 1.925 1.925 . 0 0 "[ ]" 1
361 1 32 MET ME 1 84 ILE MD . . 7.000 3.442 3.442 3.442 . 0 0 "[ ]" 1
362 1 32 MET O 1 84 ILE N . 2.700 3.200 2.613 2.613 2.613 0.087 1 0 "[ ]" 1
363 1 32 MET O 1 84 ILE H . . 2.400 1.658 1.658 1.658 0.042 1 0 "[ ]" 1
364 1 33 PRO HA 1 34 VAL H . . 2.900 2.188 2.188 2.188 . 0 0 "[ ]" 1
365 1 33 PRO HA 1 83 SER HA . . 3.300 1.652 1.652 1.652 . 0 0 "[ ]" 1
366 1 33 PRO HA 1 83 SER QB . . 4.100 2.244 2.244 2.244 . 0 0 "[ ]" 1
367 1 33 PRO HA 1 84 ILE H . . 5.000 2.756 2.756 2.756 . 0 0 "[ ]" 1
368 1 34 VAL N 1 82 LEU O . 2.700 3.200 2.652 2.652 2.652 0.048 1 0 "[ ]" 1
369 1 34 VAL H 1 34 VAL MG2 . . 3.700 2.172 2.172 2.172 . 0 0 "[ ]" 1
370 1 34 VAL H 1 82 LEU HA . . 5.000 4.372 4.372 4.372 . 0 0 "[ ]" 1
371 1 34 VAL H 1 82 LEU O . . 2.400 2.139 2.139 2.139 . 0 0 "[ ]" 1
372 1 34 VAL H 1 83 SER HA . . 3.300 1.089 1.089 1.089 . 0 0 "[ ]" 1
373 1 34 VAL HA 1 35 ALA H . . 2.900 2.395 2.395 2.395 . 0 0 "[ ]" 1
374 1 34 VAL HA 1 36 ILE QG . . 6.380 5.481 5.481 5.481 . 0 0 "[ ]" 1
375 1 34 VAL HB 1 35 ALA H . . 2.900 2.613 2.613 2.613 . 0 0 "[ ]" 1
376 1 34 VAL HB 1 36 ILE H . . 5.500 5.217 5.217 5.217 . 0 0 "[ ]" 1
377 1 34 VAL HB 1 36 ILE HG12 . . 6.000 5.208 5.208 5.208 . 0 0 "[ ]" 1
378 1 34 VAL HB 1 36 ILE HG13 . . 6.000 4.000 4.000 4.000 . 0 0 "[ ]" 1
379 1 34 VAL HB 1 36 ILE QG . . 5.690 3.877 3.877 3.877 . 0 0 "[ ]" 1
380 1 34 VAL HB 1 36 ILE MD . . 4.300 2.645 2.645 2.645 . 0 0 "[ ]" 1
381 1 34 VAL MG1 1 35 ALA H . . 6.000 3.934 3.934 3.934 . 0 0 "[ ]" 1
382 1 34 VAL MG1 1 36 ILE QG . . 7.380 4.992 4.992 4.992 . 0 0 "[ ]" 1
383 1 34 VAL MG1 1 36 ILE MD . . 5.300 3.579 3.579 3.579 . 0 0 "[ ]" 1
384 1 34 VAL MG1 1 81 ILE MG . . 7.500 3.535 3.535 3.535 . 0 0 "[ ]" 1
385 1 34 VAL MG1 1 83 SER HA . . 6.500 3.160 3.160 3.160 . 0 0 "[ ]" 1
386 1 34 VAL MG1 1 84 ILE MD . . 4.700 2.034 2.034 2.034 . 0 0 "[ ]" 1
387 1 34 VAL MG2 1 35 ALA H . . 4.300 3.392 3.392 3.392 . 0 0 "[ ]" 1
388 1 34 VAL MG2 1 36 ILE H . . 4.800 3.849 3.849 3.849 . 0 0 "[ ]" 1
389 1 34 VAL MG2 1 36 ILE HB . . 6.500 3.673 3.673 3.673 . 0 0 "[ ]" 1
390 1 34 VAL MG2 1 36 ILE HG12 . . 6.000 4.411 4.411 4.411 . 0 0 "[ ]" 1
391 1 34 VAL MG2 1 36 ILE HG13 . . 6.000 3.640 3.640 3.640 . 0 0 "[ ]" 1
392 1 34 VAL MG2 1 36 ILE MD . . 4.700 1.869 1.869 1.869 . 0 0 "[ ]" 1
393 1 34 VAL MG2 1 81 ILE MG . . 4.700 1.297 1.297 1.297 . 0 0 "[ ]" 1
394 1 34 VAL MG2 1 82 LEU HA . . 6.500 4.483 4.483 4.483 . 0 0 "[ ]" 1
395 1 34 VAL MG2 1 83 SER H . . 6.000 3.376 3.376 3.376 . 0 0 "[ ]" 1
396 1 34 VAL MG2 1 83 SER HA . . 4.300 2.608 2.608 2.608 . 0 0 "[ ]" 1
397 1 34 VAL MG2 1 83 SER QB . . 6.800 4.180 4.180 4.180 . 0 0 "[ ]" 1
398 1 34 VAL MG2 1 84 ILE HG12 . . 6.500 2.588 2.588 2.588 . 0 0 "[ ]" 1
399 1 34 VAL MG2 1 84 ILE HG13 . . 6.500 0.986 0.986 0.986 . 0 0 "[ ]" 1
400 1 34 VAL MG2 1 84 ILE QG . . 6.190 0.986 0.986 0.986 . 0 0 "[ ]" 1
401 1 34 VAL MG2 1 84 ILE MD . . 5.300 1.948 1.948 1.948 . 0 0 "[ ]" 1
402 1 35 ALA H 1 36 ILE H . . 5.500 4.132 4.132 4.132 . 0 0 "[ ]" 1
403 1 35 ALA HA 1 36 ILE H . . 2.900 2.172 2.172 2.172 . 0 0 "[ ]" 1
404 1 35 ALA HA 1 37 TYR QD . . 7.200 5.100 5.100 5.100 . 0 0 "[ ]" 1
405 1 35 ALA HA 1 37 TYR QE . . 7.200 4.175 4.175 4.175 . 0 0 "[ ]" 1
406 1 35 ALA HA 1 82 LEU HA . . 5.000 3.539 3.539 3.539 . 0 0 "[ ]" 1
407 1 35 ALA HA 1 82 LEU MD2 . . 6.500 3.907 3.907 3.907 . 0 0 "[ ]" 1
408 1 35 ALA MB 1 37 TYR QD . . 8.200 3.640 3.640 3.640 . 0 0 "[ ]" 1
409 1 35 ALA MB 1 37 TYR QE . . 5.900 1.963 1.963 1.963 . 0 0 "[ ]" 1
410 1 35 ALA MB 1 82 LEU HA . . 6.500 4.013 4.013 4.013 . 0 0 "[ ]" 1
411 1 35 ALA MB 1 82 LEU MD2 . . 7.500 4.138 4.138 4.138 . 0 0 "[ ]" 1
412 1 36 ILE H 1 37 TYR H . . 5.500 4.123 4.123 4.123 . 0 0 "[ ]" 1
413 1 36 ILE H 1 81 ILE H . . 3.300 1.026 1.026 1.026 . 0 0 "[ ]" 1
414 1 36 ILE HA 1 37 TYR H . . 2.900 2.177 2.177 2.177 . 0 0 "[ ]" 1
415 1 36 ILE HB 1 39 VAL MG2 . . 6.000 3.242 3.242 3.242 . 0 0 "[ ]" 1
416 1 36 ILE HB 1 81 ILE HB . . 2.700 1.973 1.973 1.973 . 0 0 "[ ]" 1
417 1 36 ILE MG 1 37 TYR H . . 4.300 3.016 3.016 3.016 . 0 0 "[ ]" 1
418 1 36 ILE MG 1 39 VAL MG2 . . 4.700 1.772 1.772 1.772 . 0 0 "[ ]" 1
419 1 36 ILE MG 1 81 ILE HA . . 6.500 4.588 4.588 4.588 . 0 0 "[ ]" 1
420 1 36 ILE MG 1 81 ILE HB . . 4.300 3.670 3.670 3.670 . 0 0 "[ ]" 1
421 1 36 ILE MG 1 81 ILE MD . . 7.000 3.077 3.077 3.077 . 0 0 "[ ]" 1
422 1 36 ILE MD 1 81 ILE HB . . 6.500 2.201 2.201 2.201 . 0 0 "[ ]" 1
423 1 36 ILE MD 1 81 ILE MG . . 5.300 1.851 1.851 1.851 . 0 0 "[ ]" 1
424 1 36 ILE MD 1 84 ILE MD . . 5.300 2.303 2.303 2.303 . 0 0 "[ ]" 1
425 1 36 ILE O 1 81 ILE N . 2.700 3.200 2.301 2.301 2.301 0.399 1 0 "[ ]" 1
426 1 36 ILE O 1 81 ILE H . . 2.400 1.945 1.945 1.945 . 0 0 "[ ]" 1
427 1 37 TYR HA 1 38 GLY H . . 2.900 2.196 2.196 2.196 . 0 0 "[ ]" 1
428 1 37 TYR HA 1 80 GLU HA . . 3.300 1.615 1.615 1.615 . 0 0 "[ ]" 1
429 1 37 TYR HA 1 81 ILE H . . 5.000 3.701 3.701 3.701 . 0 0 "[ ]" 1
430 1 37 TYR HB2 1 38 GLY H . . 5.500 4.080 4.080 4.080 . 0 0 "[ ]" 1
431 1 37 TYR HB3 1 38 GLY H . . 3.300 3.221 3.221 3.221 . 0 0 "[ ]" 1
432 1 37 TYR QD 1 38 GLY H . . 5.500 4.481 4.481 4.481 . 0 0 "[ ]" 1
433 1 37 TYR QD 1 57 LEU QD . . 9.400 4.385 4.385 4.385 . 0 0 "[ ]" 1
434 1 37 TYR QD 1 79 HIS HA . . 7.700 3.417 3.417 3.417 . 0 0 "[ ]" 1
435 1 37 TYR QD 1 79 HIS HE1 . . 7.200 3.045 3.045 3.045 . 0 0 "[ ]" 1
436 1 37 TYR QD 1 80 GLU HA . . 5.500 3.082 3.082 3.082 . 0 0 "[ ]" 1
437 1 37 TYR QD 1 80 GLU HB2 . . 7.200 1.457 1.457 1.457 . 0 0 "[ ]" 1
438 1 37 TYR QD 1 80 GLU HB3 . . 7.200 2.766 2.766 2.766 . 0 0 "[ ]" 1
439 1 37 TYR QD 1 80 GLU QB . . 6.350 1.452 1.452 1.452 . 0 0 "[ ]" 1
440 1 37 TYR QE 1 57 LEU QD . . 9.900 3.450 3.450 3.450 . 0 0 "[ ]" 1
441 1 37 TYR QE 1 79 HIS HE1 . . 7.200 2.471 2.471 2.471 . 0 0 "[ ]" 1
442 1 37 TYR QE 1 80 GLU HA . . 7.200 4.107 4.107 4.107 . 0 0 "[ ]" 1
443 1 37 TYR QE 1 80 GLU HB2 . . 7.200 2.148 2.148 2.148 . 0 0 "[ ]" 1
444 1 37 TYR QE 1 80 GLU HB3 . . 7.200 2.079 2.079 2.079 . 0 0 "[ ]" 1
445 1 37 TYR QE 1 80 GLU QB . . 6.350 1.881 1.881 1.881 . 0 0 "[ ]" 1
446 1 38 GLY N 1 78 ILE O . 2.700 3.200 1.643 1.643 1.643 1.057 1 1 [+] 1
447 1 38 GLY H 1 39 VAL H . . 3.300 2.567 2.567 2.567 . 0 0 "[ ]" 1
448 1 38 GLY H 1 78 ILE O . . 2.400 0.678 0.678 0.678 1.022 1 1 [+] 1
449 1 38 GLY H 1 79 HIS HA . . 5.000 3.298 3.298 3.298 . 0 0 "[ ]" 1
450 1 38 GLY H 1 80 GLU HA . . 5.500 3.717 3.717 3.717 . 0 0 "[ ]" 1
451 1 38 GLY HA2 1 39 VAL H . . 3.300 2.627 2.627 2.627 . 0 0 "[ ]" 1
452 1 38 GLY HA2 1 77 HIS HE1 . . 3.300 3.137 3.137 3.137 . 0 0 "[ ]" 1
453 1 38 GLY HA3 1 77 HIS HE1 . . 5.000 3.445 3.445 3.445 . 0 0 "[ ]" 1
454 1 39 VAL H 1 39 VAL HB . . 3.300 2.525 2.525 2.525 . 0 0 "[ ]" 1
455 1 39 VAL H 1 78 ILE H . . 5.000 0.916 0.916 0.916 . 0 0 "[ ]" 1
456 1 39 VAL H 1 78 ILE HB . . 3.300 1.852 1.852 1.852 . 0 0 "[ ]" 1
457 1 39 VAL H 1 78 ILE MG . . 6.000 3.443 3.443 3.443 . 0 0 "[ ]" 1
458 1 39 VAL HA 1 40 ASN H . . 2.900 2.166 2.166 2.166 . 0 0 "[ ]" 1
459 1 39 VAL HA 1 41 TRP H . . 5.000 3.756 3.756 3.756 . 0 0 "[ ]" 1
460 1 39 VAL HB 1 40 ASN H . . 6.000 4.337 4.337 4.337 . 0 0 "[ ]" 1
461 1 39 VAL HB 1 78 ILE HB . . 3.300 2.053 2.053 2.053 . 0 0 "[ ]" 1
462 1 39 VAL HB 1 78 ILE MG . . 6.000 3.125 3.125 3.125 . 0 0 "[ ]" 1
463 1 39 VAL MG1 1 42 VAL MG2 . . 5.300 2.225 2.225 2.225 . 0 0 "[ ]" 1
464 1 39 VAL MG1 1 78 ILE HB . . 6.500 3.430 3.430 3.430 . 0 0 "[ ]" 1
465 1 39 VAL MG1 1 78 ILE MG . . 7.500 3.875 3.875 3.875 . 0 0 "[ ]" 1
466 1 39 VAL MG1 1 78 ILE QG . . 6.500 2.311 2.311 2.311 . 0 0 "[ ]" 1
467 1 39 VAL MG1 1 78 ILE MD . . 7.500 3.516 3.516 3.516 . 0 0 "[ ]" 1
468 1 39 VAL MG1 1 81 ILE MD . . 5.300 3.312 3.312 3.312 . 0 0 "[ ]" 1
469 1 39 VAL MG2 1 42 VAL MG2 . . 7.500 3.706 3.706 3.706 . 0 0 "[ ]" 1
470 1 39 VAL MG2 1 78 ILE HB . . 6.500 1.268 1.268 1.268 . 0 0 "[ ]" 1
471 1 39 VAL MG2 1 78 ILE MG . . 7.500 2.274 2.274 2.274 . 0 0 "[ ]" 1
472 1 39 VAL MG2 1 78 ILE HG12 . . 6.500 3.235 3.235 3.235 . 0 0 "[ ]" 1
473 1 39 VAL MG2 1 78 ILE HG13 . . 6.500 2.306 2.306 2.306 . 0 0 "[ ]" 1
474 1 39 VAL MG2 1 78 ILE MD . . 7.500 3.294 3.294 3.294 . 0 0 "[ ]" 1
475 1 39 VAL MG2 1 81 ILE HB . . 6.500 4.684 4.684 4.684 . 0 0 "[ ]" 1
476 1 39 VAL MG2 1 81 ILE QG . . 5.180 2.526 2.526 2.526 . 0 0 "[ ]" 1
477 1 39 VAL MG2 1 81 ILE MD . . 4.700 2.293 2.293 2.293 . 0 0 "[ ]" 1
478 1 39 VAL QG 1 40 ASN H . . 5.100 2.952 2.952 2.952 . 0 0 "[ ]" 1
479 1 39 VAL O 1 78 ILE N . 2.700 3.200 3.073 3.073 3.073 . 0 0 "[ ]" 1
480 1 39 VAL O 1 78 ILE H . . 2.400 2.592 2.592 2.592 0.192 1 0 "[ ]" 1
481 1 40 ASN H 1 41 TRP H . . 2.900 2.119 2.119 2.119 . 0 0 "[ ]" 1
482 1 40 ASN HA 1 40 ASN QD . . 3.300 2.564 2.564 2.564 . 0 0 "[ ]" 1
483 1 40 ASN QD 1 77 HIS HA . . 5.000 1.850 1.850 1.850 . 0 0 "[ ]" 1
484 1 40 ASN QD 1 77 HIS HB2 . . 5.500 1.975 1.975 1.975 . 0 0 "[ ]" 1
485 1 40 ASN QD 1 77 HIS HB3 . . 5.500 3.472 3.472 3.472 . 0 0 "[ ]" 1
486 1 40 ASN QD 1 77 HIS QB . . 5.180 1.964 1.964 1.964 . 0 0 "[ ]" 1
487 1 41 TRP HA 1 42 VAL H . . 2.900 2.300 2.300 2.300 . 0 0 "[ ]" 1
488 1 41 TRP HA 1 42 VAL MG2 . . 6.000 3.879 3.879 3.879 . 0 0 "[ ]" 1
489 1 41 TRP HA 1 74 ASN HA . . 3.300 2.069 2.069 2.069 . 0 0 "[ ]" 1
490 1 41 TRP QB 1 42 VAL H . . 5.800 3.524 3.524 3.524 . 0 0 "[ ]" 1
491 1 41 TRP QB 1 74 ASN HA . . 5.800 2.555 2.555 2.555 . 0 0 "[ ]" 1
492 1 41 TRP HD1 1 42 VAL H . . 5.000 2.621 2.621 2.621 . 0 0 "[ ]" 1
493 1 41 TRP HD1 1 43 GLU H . . 5.500 3.556 3.556 3.556 . 0 0 "[ ]" 1
494 1 41 TRP HD1 1 43 GLU QB . . 5.800 4.774 4.774 4.774 . 0 0 "[ ]" 1
495 1 41 TRP HD1 1 43 GLU HG2 . . 5.000 2.844 2.844 2.844 . 0 0 "[ ]" 1
496 1 41 TRP HD1 1 43 GLU HG3 . . 5.000 3.708 3.708 3.708 . 0 0 "[ ]" 1
497 1 41 TRP HD1 1 43 GLU QG . . 4.140 2.758 2.758 2.758 . 0 0 "[ ]" 1
498 1 41 TRP HE1 1 43 GLU HG2 . . 5.000 2.131 2.131 2.131 . 0 0 "[ ]" 1
499 1 41 TRP HE1 1 43 GLU HG3 . . 5.000 3.864 3.864 3.864 . 0 0 "[ ]" 1
500 1 42 VAL N 1 73 TRP O . 2.700 3.200 2.478 2.478 2.478 0.222 1 0 "[ ]" 1
501 1 42 VAL H 1 73 TRP H . . 3.300 1.709 1.709 1.709 . 0 0 "[ ]" 1
502 1 42 VAL H 1 73 TRP QB . . 6.380 2.156 2.156 2.156 . 0 0 "[ ]" 1
503 1 42 VAL H 1 73 TRP O . . 2.400 1.760 1.760 1.760 . 0 0 "[ ]" 1
504 1 42 VAL HA 1 43 GLU H . . 2.900 2.236 2.236 2.236 . 0 0 "[ ]" 1
505 1 42 VAL HB 1 67 LEU MD1 . . 6.000 3.549 3.549 3.549 . 0 0 "[ ]" 1
506 1 42 VAL HB 1 73 TRP QB . . 4.100 1.635 1.635 1.635 . 0 0 "[ ]" 1
507 1 42 VAL HB 1 73 TRP HE3 . . 2.700 2.666 2.666 2.666 . 0 0 "[ ]" 1
508 1 42 VAL MG1 1 51 LEU MD1 . . 5.300 1.886 1.886 1.886 . 0 0 "[ ]" 1
509 1 42 VAL MG1 1 51 LEU MD2 . . 7.000 3.575 3.575 3.575 . 0 0 "[ ]" 1
510 1 42 VAL MG1 1 67 LEU MD1 . . 5.300 1.704 1.704 1.704 . 0 0 "[ ]" 1
511 1 42 VAL MG1 1 67 LEU MD2 . . 5.300 2.762 2.762 2.762 . 0 0 "[ ]" 1
512 1 42 VAL MG1 1 73 TRP QB . . 7.300 2.971 2.971 2.971 . 0 0 "[ ]" 1
513 1 42 VAL MG1 1 73 TRP HE3 . . 4.300 3.615 3.615 3.615 . 0 0 "[ ]" 1
514 1 42 VAL MG1 1 73 TRP HZ3 . . 6.500 5.169 5.169 5.169 . 0 0 "[ ]" 1
515 1 42 VAL MG1 1 81 ILE MD . . 7.500 5.128 5.128 5.128 . 0 0 "[ ]" 1
516 1 42 VAL MG2 1 51 LEU MD1 . . 5.300 2.226 2.226 2.226 . 0 0 "[ ]" 1
517 1 42 VAL MG2 1 51 LEU MD2 . . 7.000 4.025 4.025 4.025 . 0 0 "[ ]" 1
518 1 42 VAL MG2 1 67 LEU MD1 . . 7.500 3.744 3.744 3.744 . 0 0 "[ ]" 1
519 1 42 VAL MG2 1 73 TRP QB . . 5.300 2.799 2.799 2.799 . 0 0 "[ ]" 1
520 1 42 VAL MG2 1 73 TRP HE3 . . 3.700 2.247 2.247 2.247 . 0 0 "[ ]" 1
521 1 42 VAL MG2 1 73 TRP HZ3 . . 6.000 3.544 3.544 3.544 . 0 0 "[ ]" 1
522 1 42 VAL MG2 1 81 ILE MD . . 7.000 3.895 3.895 3.895 . 0 0 "[ ]" 1
523 1 42 VAL O 1 73 TRP N . 2.700 3.200 2.503 2.503 2.503 0.197 1 0 "[ ]" 1
524 1 42 VAL O 1 73 TRP H . . 2.400 1.694 1.694 1.694 0.006 1 0 "[ ]" 1
525 1 43 GLU H 1 44 SER H . . 5.500 4.604 4.604 4.604 . 0 0 "[ ]" 1
526 1 43 GLU HA 1 44 SER H . . 2.900 2.366 2.366 2.366 . 0 0 "[ ]" 1
527 1 43 GLU HA 1 72 SER HA . . 3.300 2.542 2.542 2.542 . 0 0 "[ ]" 1
528 1 43 GLU HA 1 72 SER QB . . 5.880 2.876 2.876 2.876 . 0 0 "[ ]" 1
529 1 43 GLU HA 1 73 TRP H . . 5.000 3.917 3.917 3.917 . 0 0 "[ ]" 1
530 1 43 GLU HB2 1 44 SER H . . 5.000 3.579 3.579 3.579 . 0 0 "[ ]" 1
531 1 43 GLU HB3 1 44 SER H . . 3.300 2.705 2.705 2.705 . 0 0 "[ ]" 1
532 1 43 GLU QG 1 72 SER QB . . 6.600 3.651 3.651 3.651 . 0 0 "[ ]" 1
533 1 44 SER N 1 71 GLY O . 2.700 3.200 2.497 2.497 2.497 0.203 1 0 "[ ]" 1
534 1 44 SER H 1 44 SER HB2 . . 3.300 3.090 3.090 3.090 . 0 0 "[ ]" 1
535 1 44 SER H 1 45 GLY H . . 3.300 3.351 3.351 3.351 0.051 1 0 "[ ]" 1
536 1 44 SER H 1 71 GLY H . . 5.000 3.884 3.884 3.884 . 0 0 "[ ]" 1
537 1 44 SER H 1 71 GLY O . . 2.400 2.199 2.199 2.199 . 0 0 "[ ]" 1
538 1 44 SER H 1 72 SER HA . . 5.000 3.659 3.659 3.659 . 0 0 "[ ]" 1
539 1 44 SER HB2 1 67 LEU HB2 . . 3.300 3.498 3.498 3.498 0.198 1 0 "[ ]" 1
540 1 44 SER HB2 1 67 LEU HB3 . . 3.300 2.635 2.635 2.635 . 0 0 "[ ]" 1
541 1 44 SER HB2 1 67 LEU MD1 . . 4.500 3.966 3.966 3.966 . 0 0 "[ ]" 1
542 1 44 SER HB2 1 70 TRP H . . 5.500 4.017 4.017 4.017 . 0 0 "[ ]" 1
543 1 44 SER HB2 1 71 GLY H . . 5.000 1.990 1.990 1.990 . 0 0 "[ ]" 1
544 1 44 SER HB3 1 67 LEU HA . . 5.500 4.490 4.490 4.490 . 0 0 "[ ]" 1
545 1 44 SER HB3 1 67 LEU HB2 . . 3.300 2.341 2.341 2.341 . 0 0 "[ ]" 1
546 1 44 SER HB3 1 67 LEU HB3 . . 3.300 2.495 2.495 2.495 . 0 0 "[ ]" 1
547 1 44 SER HB3 1 67 LEU MD1 . . 4.300 3.105 3.105 3.105 . 0 0 "[ ]" 1
548 1 44 SER HB3 1 70 TRP H . . 5.500 4.699 4.699 4.699 . 0 0 "[ ]" 1
549 1 44 SER HB3 1 71 GLY H . . 5.000 3.413 3.413 3.413 . 0 0 "[ ]" 1
550 1 45 GLY H 1 46 ASN H . . 5.500 4.562 4.562 4.562 . 0 0 "[ ]" 1
551 1 45 GLY H 1 70 TRP H . . 5.500 4.455 4.455 4.455 . 0 0 "[ ]" 1
552 1 45 GLY H 1 70 TRP HE3 . . 5.500 5.097 5.097 5.097 . 0 0 "[ ]" 1
553 1 45 GLY H 1 71 GLY H . . 5.500 5.035 5.035 5.035 . 0 0 "[ ]" 1
554 1 45 GLY QA 1 47 ASN HD21 . . 6.300 4.734 4.734 4.734 . 0 0 "[ ]" 1
555 1 45 GLY QA 1 47 ASN HD22 . . 6.300 3.501 3.501 3.501 . 0 0 "[ ]" 1
556 1 45 GLY QA 1 70 TRP HE3 . . 4.100 2.480 2.480 2.480 . 0 0 "[ ]" 1
557 1 45 GLY QA 1 70 TRP HZ3 . . 4.100 3.234 3.234 3.234 . 0 0 "[ ]" 1
558 1 45 GLY O 1 70 TRP N . 2.700 3.200 2.676 2.676 2.676 0.024 1 0 "[ ]" 1
559 1 45 GLY O 1 70 TRP H . . 2.400 1.703 1.703 1.703 . 0 0 "[ ]" 1
560 1 46 ASN H 1 46 ASN QB . . 3.680 2.210 2.210 2.210 . 0 0 "[ ]" 1
561 1 46 ASN H 1 47 ASN H . . 5.500 3.612 3.612 3.612 . 0 0 "[ ]" 1
562 1 46 ASN HA 1 47 ASN H . . 2.900 2.643 2.643 2.643 . 0 0 "[ ]" 1
563 1 46 ASN HA 1 70 TRP H . . 5.000 2.539 2.539 2.539 . 0 0 "[ ]" 1
564 1 46 ASN HA 1 70 TRP HD1 . . 5.500 4.040 4.040 4.040 . 0 0 "[ ]" 1
565 1 46 ASN HA 1 70 TRP HE1 . . 5.500 4.042 4.042 4.042 . 0 0 "[ ]" 1
566 1 46 ASN HA 1 70 TRP HZ2 . . 5.000 4.999 4.999 4.999 . 0 0 "[ ]" 1
567 1 46 ASN HB2 1 46 ASN HD21 . . 3.300 2.762 2.762 2.762 . 0 0 "[ ]" 1
568 1 46 ASN HB2 1 70 TRP HZ2 . . 3.800 2.675 2.675 2.675 . 0 0 "[ ]" 1
569 1 46 ASN HB2 1 70 TRP HH2 . . 5.500 4.173 4.173 4.173 . 0 0 "[ ]" 1
570 1 46 ASN HB3 1 46 ASN HD21 . . 3.300 2.459 2.459 2.459 . 0 0 "[ ]" 1
571 1 46 ASN HB3 1 70 TRP HZ2 . . 3.800 3.537 3.537 3.537 . 0 0 "[ ]" 1
572 1 46 ASN HB3 1 70 TRP HH2 . . 5.500 4.399 4.399 4.399 . 0 0 "[ ]" 1
573 1 46 ASN QB 1 70 TRP HZ2 . . 3.180 2.600 2.600 2.600 . 0 0 "[ ]" 1
574 1 46 ASN QB 1 70 TRP HH2 . . 5.180 3.809 3.809 3.809 . 0 0 "[ ]" 1
575 1 47 ASN H 1 47 ASN HB3 . . 3.500 3.611 3.611 3.611 0.111 1 0 "[ ]" 1
576 1 47 ASN H 1 47 ASN HD21 . . 3.300 3.377 3.377 3.377 0.077 1 0 "[ ]" 1
577 1 47 ASN H 1 47 ASN HD22 . . 5.500 3.640 3.640 3.640 . 0 0 "[ ]" 1
578 1 47 ASN H 1 69 LYS HA . . 3.300 2.306 2.306 2.306 . 0 0 "[ ]" 1
579 1 47 ASN H 1 70 TRP H . . 3.300 2.913 2.913 2.913 . 0 0 "[ ]" 1
580 1 47 ASN HA 1 48 VAL H . . 2.900 2.241 2.241 2.241 . 0 0 "[ ]" 1
581 1 47 ASN HB2 1 48 VAL H . . 3.300 3.035 3.035 3.035 . 0 0 "[ ]" 1
582 1 47 ASN HB2 1 49 VAL MG2 . . 4.300 2.999 2.999 2.999 . 0 0 "[ ]" 1
583 1 47 ASN HB2 1 86 ILE MG . . 4.300 4.064 4.064 4.064 . 0 0 "[ ]" 1
584 1 47 ASN HB3 1 47 ASN HD21 . . 3.300 3.592 3.592 3.592 0.292 1 0 "[ ]" 1
585 1 47 ASN HB3 1 48 VAL H . . 5.000 3.868 3.868 3.868 . 0 0 "[ ]" 1
586 1 47 ASN HB3 1 49 VAL MG2 . . 6.000 4.453 4.453 4.453 . 0 0 "[ ]" 1
587 1 47 ASN HB3 1 86 ILE MG . . 6.500 5.221 5.221 5.221 . 0 0 "[ ]" 1
588 1 47 ASN HD21 1 49 VAL MG2 . . 4.300 2.068 2.068 2.068 . 0 0 "[ ]" 1
589 1 47 ASN HD22 1 49 VAL MG2 . . 6.000 3.258 3.258 3.258 . 0 0 "[ ]" 1
590 1 48 VAL H 1 48 VAL HB . . 3.500 2.541 2.541 2.541 . 0 0 "[ ]" 1
591 1 48 VAL H 1 48 VAL MG1 . . 4.500 3.775 3.775 3.775 . 0 0 "[ ]" 1
592 1 48 VAL HA 1 49 VAL H . . 2.900 2.164 2.164 2.164 . 0 0 "[ ]" 1
593 1 48 VAL HA 1 67 LEU H . . 5.500 4.549 4.549 4.549 . 0 0 "[ ]" 1
594 1 48 VAL HA 1 68 GLN HA . . 3.300 3.295 3.295 3.295 . 0 0 "[ ]" 1
595 1 48 VAL HA 1 87 TYR QD . . 7.700 5.491 5.491 5.491 . 0 0 "[ ]" 1
596 1 48 VAL HA 1 87 TYR QE . . 7.700 6.389 6.389 6.389 . 0 0 "[ ]" 1
597 1 48 VAL HB 1 87 TYR H . . 5.500 4.692 4.692 4.692 . 0 0 "[ ]" 1
598 1 48 VAL HB 1 87 TYR HB2 . . 5.000 2.877 2.877 2.877 . 0 0 "[ ]" 1
599 1 48 VAL HB 1 87 TYR HB3 . . 5.000 3.796 3.796 3.796 . 0 0 "[ ]" 1
600 1 48 VAL HB 1 87 TYR QD . . 5.500 4.057 4.057 4.057 . 0 0 "[ ]" 1
601 1 48 VAL HB 1 87 TYR QE . . 7.700 5.270 5.270 5.270 . 0 0 "[ ]" 1
602 1 48 VAL MG1 1 66 THR MG . . 4.700 2.296 2.296 2.296 . 0 0 "[ ]" 1
603 1 48 VAL MG1 1 68 GLN HA . . 6.000 3.088 3.088 3.088 . 0 0 "[ ]" 1
604 1 48 VAL MG1 1 68 GLN HE21 . . 6.500 2.303 2.303 2.303 . 0 0 "[ ]" 1
605 1 48 VAL MG1 1 68 GLN HE22 . . 4.300 2.425 2.425 2.425 . 0 0 "[ ]" 1
606 1 48 VAL MG1 1 69 LYS H . . 6.000 4.917 4.917 4.917 . 0 0 "[ ]" 1
607 1 48 VAL MG1 1 87 TYR H . . 6.500 4.716 4.716 4.716 . 0 0 "[ ]" 1
608 1 48 VAL MG1 1 87 TYR HB2 . . 6.000 3.690 3.690 3.690 . 0 0 "[ ]" 1
609 1 48 VAL MG1 1 87 TYR HB3 . . 6.000 4.418 4.418 4.418 . 0 0 "[ ]" 1
610 1 48 VAL MG1 1 87 TYR QD . . 5.900 3.593 3.593 3.593 . 0 0 "[ ]" 1
611 1 48 VAL MG1 1 87 TYR QE . . 6.500 3.843 3.843 3.843 . 0 0 "[ ]" 1
612 1 48 VAL MG2 1 66 THR MG . . 7.000 3.920 3.920 3.920 . 0 0 "[ ]" 1
613 1 48 VAL MG2 1 68 GLN H . . 6.500 5.329 5.329 5.329 . 0 0 "[ ]" 1
614 1 48 VAL MG2 1 68 GLN HA . . 4.300 2.905 2.905 2.905 . 0 0 "[ ]" 1
615 1 48 VAL MG2 1 68 GLN HE21 . . 4.300 3.089 3.089 3.089 . 0 0 "[ ]" 1
616 1 48 VAL MG2 1 68 GLN HE22 . . 3.700 2.750 2.750 2.750 . 0 0 "[ ]" 1
617 1 48 VAL MG2 1 69 LYS H . . 4.300 3.481 3.481 3.481 . 0 0 "[ ]" 1
618 1 48 VAL MG2 1 69 LYS HA . . 6.500 4.135 4.135 4.135 . 0 0 "[ ]" 1
619 1 48 VAL MG2 1 69 LYS HG2 . . 6.000 3.767 3.767 3.767 . 0 0 "[ ]" 1
620 1 48 VAL MG2 1 69 LYS HG3 . . 6.000 2.748 2.748 2.748 . 0 0 "[ ]" 1
621 1 48 VAL MG2 1 69 LYS QG . . 5.150 2.685 2.685 2.685 . 0 0 "[ ]" 1
622 1 48 VAL MG2 1 69 LYS QD . . 5.100 4.098 4.098 4.098 . 0 0 "[ ]" 1
623 1 48 VAL MG2 1 69 LYS QE . . 4.580 2.635 2.635 2.635 . 0 0 "[ ]" 1
624 1 48 VAL MG2 1 87 TYR H . . 6.500 5.876 5.876 5.876 . 0 0 "[ ]" 1
625 1 48 VAL MG2 1 87 TYR HB2 . . 6.000 4.432 4.432 4.432 . 0 0 "[ ]" 1
626 1 48 VAL MG2 1 87 TYR QD . . 6.500 4.964 4.964 4.964 . 0 0 "[ ]" 1
627 1 48 VAL MG2 1 87 TYR QE . . 6.500 5.772 5.772 5.772 . 0 0 "[ ]" 1
628 1 48 VAL O 1 87 TYR N . 2.700 3.200 3.409 3.409 3.409 0.209 1 0 "[ ]" 1
629 1 48 VAL O 1 87 TYR H . . 2.400 2.509 2.509 2.509 0.109 1 0 "[ ]" 1
630 1 49 VAL N 1 67 LEU O . 2.700 3.200 3.393 3.393 3.393 0.193 1 0 "[ ]" 1
631 1 49 VAL H 1 49 VAL HB . . 3.800 2.644 2.644 2.644 . 0 0 "[ ]" 1
632 1 49 VAL H 1 67 LEU H . . 3.300 3.129 3.129 3.129 . 0 0 "[ ]" 1
633 1 49 VAL H 1 67 LEU O . . 2.400 2.468 2.468 2.468 0.068 1 0 "[ ]" 1
634 1 49 VAL H 1 68 GLN HA . . 5.500 4.669 4.669 4.669 . 0 0 "[ ]" 1
635 1 49 VAL HA 1 50 THR H . . 2.900 2.233 2.233 2.233 . 0 0 "[ ]" 1
636 1 49 VAL HA 1 86 ILE HA . . 3.300 2.583 2.583 2.583 . 0 0 "[ ]" 1
637 1 49 VAL HA 1 87 TYR H . . 5.000 2.514 2.514 2.514 . 0 0 "[ ]" 1
638 1 49 VAL HA 1 87 TYR QD . . 5.500 2.299 2.299 2.299 . 0 0 "[ ]" 1
639 1 49 VAL HA 1 87 TYR QE . . 7.200 3.739 3.739 3.739 . 0 0 "[ ]" 1
640 1 49 VAL HB 1 67 LEU QB . . 5.880 3.256 3.256 3.256 . 0 0 "[ ]" 1
641 1 49 VAL HB 1 67 LEU MD1 . . 6.000 2.878 2.878 2.878 . 0 0 "[ ]" 1
642 1 49 VAL MG1 1 51 LEU HG . . 6.000 3.221 3.221 3.221 . 0 0 "[ ]" 1
643 1 49 VAL MG1 1 51 LEU MD1 . . 7.000 4.048 4.048 4.048 . 0 0 "[ ]" 1
644 1 49 VAL MG1 1 51 LEU MD2 . . 5.300 2.694 2.694 2.694 . 0 0 "[ ]" 1
645 1 49 VAL QG 1 67 LEU QB . . 8.080 3.860 3.860 3.860 . 0 0 "[ ]" 1
646 1 49 VAL QG 1 67 LEU MD1 . . 6.500 3.068 3.068 3.068 . 0 0 "[ ]" 1
647 1 49 VAL QG 1 84 ILE MG . . 6.500 2.778 2.778 2.778 . 0 0 "[ ]" 1
648 1 49 VAL QG 1 86 ILE HA . . 5.500 2.112 2.112 2.112 . 0 0 "[ ]" 1
649 1 49 VAL QG 1 86 ILE MG . . 6.500 1.833 1.833 1.833 . 0 0 "[ ]" 1
650 1 49 VAL QG 1 86 ILE HG12 . . 7.200 1.847 1.847 1.847 . 0 0 "[ ]" 1
651 1 49 VAL QG 1 86 ILE HG13 . . 7.200 3.092 3.092 3.092 . 0 0 "[ ]" 1
652 1 49 VAL QG 1 86 ILE MD . . 6.500 2.899 2.899 2.899 . 0 0 "[ ]" 1
653 1 49 VAL O 1 67 LEU N . 2.700 3.200 3.092 3.092 3.092 . 0 0 "[ ]" 1
654 1 49 VAL O 1 67 LEU H . . 2.400 2.085 2.085 2.085 . 0 0 "[ ]" 1
655 1 50 THR N 1 85 ARG O . 2.700 3.200 2.773 2.773 2.773 . 0 0 "[ ]" 1
656 1 50 THR H 1 50 THR HB . . 3.300 2.265 2.265 2.265 . 0 0 "[ ]" 1
657 1 50 THR H 1 85 ARG H . . 3.300 3.989 3.989 3.989 0.689 1 1 [+] 1
658 1 50 THR H 1 85 ARG O . . 2.400 1.947 1.947 1.947 . 0 0 "[ ]" 1
659 1 50 THR H 1 86 ILE HA . . 5.000 3.031 3.031 3.031 . 0 0 "[ ]" 1
660 1 50 THR H 1 87 TYR QD . . 7.700 2.674 2.674 2.674 . 0 0 "[ ]" 1
661 1 50 THR H 1 87 TYR QE . . 5.500 2.598 2.598 2.598 . 0 0 "[ ]" 1
662 1 50 THR HA 1 51 LEU H . . 2.900 2.187 2.187 2.187 . 0 0 "[ ]" 1
663 1 50 THR HA 1 66 THR HA . . 3.300 2.565 2.565 2.565 . 0 0 "[ ]" 1
664 1 50 THR HA 1 67 LEU H . . 5.500 3.423 3.423 3.423 . 0 0 "[ ]" 1
665 1 50 THR HA 1 87 TYR QE . . 7.700 3.610 3.610 3.610 . 0 0 "[ ]" 1
666 1 50 THR HB 1 85 ARG QB . . 4.100 2.440 2.440 2.440 . 0 0 "[ ]" 1
667 1 50 THR HB 1 85 ARG QD . . 5.800 2.632 2.632 2.632 . 0 0 "[ ]" 1
668 1 50 THR HB 1 87 TYR QE . . 4.900 1.873 1.873 1.873 . 0 0 "[ ]" 1
669 1 50 THR MG 1 64 THR HA . . 6.000 4.026 4.026 4.026 . 0 0 "[ ]" 1
670 1 50 THR MG 1 64 THR HB . . 4.300 3.402 3.402 3.402 . 0 0 "[ ]" 1
671 1 50 THR MG 1 64 THR MG . . 4.700 2.988 2.988 2.988 . 0 0 "[ ]" 1
672 1 50 THR MG 1 85 ARG QB . . 6.800 2.301 2.301 2.301 . 0 0 "[ ]" 1
673 1 50 THR MG 1 85 ARG QG . . 7.380 3.845 3.845 3.845 . 0 0 "[ ]" 1
674 1 50 THR MG 1 85 ARG QD . . 6.880 2.967 2.967 2.967 . 0 0 "[ ]" 1
675 1 50 THR MG 1 87 TYR QD . . 8.700 5.013 5.013 5.013 . 0 0 "[ ]" 1
676 1 50 THR MG 1 87 TYR QE . . 6.500 3.348 3.348 3.348 . 0 0 "[ ]" 1
677 1 50 THR O 1 85 ARG N . 2.700 3.200 2.998 2.998 2.998 . 0 0 "[ ]" 1
678 1 50 THR O 1 85 ARG H . . 2.400 2.050 2.050 2.050 . 0 0 "[ ]" 1
679 1 51 LEU N 1 65 ILE O . 2.700 3.200 3.010 3.010 3.010 . 0 0 "[ ]" 1
680 1 51 LEU H 1 51 LEU HB2 . . 3.300 2.346 2.346 2.346 . 0 0 "[ ]" 1
681 1 51 LEU H 1 51 LEU HG . . 3.500 3.198 3.198 3.198 . 0 0 "[ ]" 1
682 1 51 LEU H 1 65 ILE H . . 3.300 2.979 2.979 2.979 . 0 0 "[ ]" 1
683 1 51 LEU H 1 65 ILE MG . . 4.300 2.478 2.478 2.478 . 0 0 "[ ]" 1
684 1 51 LEU H 1 65 ILE O . . 2.400 2.006 2.006 2.006 . 0 0 "[ ]" 1
685 1 51 LEU H 1 66 THR HA . . 3.500 3.579 3.579 3.579 0.079 1 0 "[ ]" 1
686 1 51 LEU H 1 67 LEU H . . 5.500 4.408 4.408 4.408 . 0 0 "[ ]" 1
687 1 51 LEU HA 1 52 GLN H . . 2.900 2.168 2.168 2.168 . 0 0 "[ ]" 1
688 1 51 LEU HA 1 65 ILE MG . . 6.500 4.134 4.134 4.134 . 0 0 "[ ]" 1
689 1 51 LEU HA 1 84 ILE HA . . 3.300 3.025 3.025 3.025 . 0 0 "[ ]" 1
690 1 51 LEU HA 1 85 ARG H . . 5.000 3.329 3.329 3.329 . 0 0 "[ ]" 1
691 1 51 LEU HB2 1 65 ILE MG . . 4.300 1.740 1.740 1.740 . 0 0 "[ ]" 1
692 1 51 LEU HB3 1 65 ILE MG . . 6.000 2.881 2.881 2.881 . 0 0 "[ ]" 1
693 1 51 LEU MD1 1 65 ILE MG . . 4.700 2.975 2.975 2.975 . 0 0 "[ ]" 1
694 1 51 LEU MD1 1 65 ILE MD . . 7.500 4.165 4.165 4.165 . 0 0 "[ ]" 1
695 1 51 LEU MD1 1 67 LEU MD1 . . 5.300 1.919 1.919 1.919 . 0 0 "[ ]" 1
696 1 51 LEU MD1 1 73 TRP HE3 . . 4.300 2.939 2.939 2.939 . 0 0 "[ ]" 1
697 1 51 LEU MD1 1 73 TRP HZ3 . . 3.900 3.290 3.290 3.290 . 0 0 "[ ]" 1
698 1 51 LEU MD1 1 81 ILE MD . . 5.300 3.116 3.116 3.116 . 0 0 "[ ]" 1
699 1 51 LEU MD2 1 65 ILE MG . . 7.500 4.090 4.090 4.090 . 0 0 "[ ]" 1
700 1 51 LEU MD2 1 81 ILE MG . . 4.900 3.446 3.446 3.446 . 0 0 "[ ]" 1
701 1 51 LEU MD2 1 81 ILE MD . . 5.300 3.434 3.434 3.434 . 0 0 "[ ]" 1
702 1 51 LEU MD2 1 84 ILE HA . . 4.500 2.859 2.859 2.859 . 0 0 "[ ]" 1
703 1 51 LEU MD2 1 84 ILE MG . . 5.300 2.334 2.334 2.334 . 0 0 "[ ]" 1
704 1 51 LEU MD2 1 84 ILE HG12 . . 6.000 1.948 1.948 1.948 . 0 0 "[ ]" 1
705 1 51 LEU MD2 1 84 ILE HG13 . . 6.000 3.312 3.312 3.312 . 0 0 "[ ]" 1
706 1 51 LEU MD2 1 84 ILE MD . . 7.000 2.799 2.799 2.799 . 0 0 "[ ]" 1
707 1 51 LEU MD2 1 85 ARG H . . 4.300 3.231 3.231 3.231 . 0 0 "[ ]" 1
708 1 51 LEU MD2 1 85 ARG QB . . 7.300 4.797 4.797 4.797 . 0 0 "[ ]" 1
709 1 51 LEU QD 1 53 PHE QD . . 7.300 3.740 3.740 3.740 . 0 0 "[ ]" 1
710 1 51 LEU QD 1 53 PHE QE . . 9.400 4.412 4.412 4.412 . 0 0 "[ ]" 1
711 1 51 LEU O 1 65 ILE N . 2.700 3.200 3.285 3.285 3.285 0.085 1 0 "[ ]" 1
712 1 51 LEU O 1 65 ILE H . . 2.400 2.331 2.331 2.331 . 0 0 "[ ]" 1
713 1 52 GLN N 1 83 SER O . . 3.200 3.115 3.115 3.115 . 0 0 "[ ]" 1
714 1 52 GLN H 1 53 PHE H . . 5.500 4.245 4.245 4.245 . 0 0 "[ ]" 1
715 1 52 GLN H 1 53 PHE QD . . 7.200 4.279 4.279 4.279 . 0 0 "[ ]" 1
716 1 52 GLN H 1 83 SER H . . 3.300 3.801 3.801 3.801 0.501 1 1 [+] 1
717 1 52 GLN H 1 83 SER O . . 2.400 2.262 2.262 2.262 . 0 0 "[ ]" 1
718 1 52 GLN H 1 84 ILE HA . . 3.300 2.803 2.803 2.803 . 0 0 "[ ]" 1
719 1 52 GLN HA 1 53 PHE H . . 2.900 2.180 2.180 2.180 . 0 0 "[ ]" 1
720 1 52 GLN HA 1 63 GLU H . . 5.500 4.869 4.869 4.869 . 0 0 "[ ]" 1
721 1 52 GLN HA 1 64 THR HA . . 3.300 3.025 3.025 3.025 . 0 0 "[ ]" 1
722 1 52 GLN HA 1 64 THR HB . . 5.000 4.903 4.903 4.903 . 0 0 "[ ]" 1
723 1 52 GLN HA 1 64 THR MG . . 4.300 2.934 2.934 2.934 . 0 0 "[ ]" 1
724 1 52 GLN HA 1 65 ILE H . . 5.500 4.166 4.166 4.166 . 0 0 "[ ]" 1
725 1 52 GLN HA 1 83 SER QB . . 6.300 5.314 5.314 5.314 . 0 0 "[ ]" 1
726 1 52 GLN HB2 1 64 THR MG . . 6.000 4.619 4.619 4.619 . 0 0 "[ ]" 1
727 1 52 GLN HB2 1 83 SER QB . . 4.300 2.629 2.629 2.629 . 0 0 "[ ]" 1
728 1 52 GLN HB3 1 62 LEU MD1 . . 6.000 3.240 3.240 3.240 . 0 0 "[ ]" 1
729 1 52 GLN HB3 1 64 THR MG . . 6.500 4.054 4.054 4.054 . 0 0 "[ ]" 1
730 1 52 GLN HB3 1 83 SER QB . . 4.100 3.248 3.248 3.248 . 0 0 "[ ]" 1
731 1 52 GLN HG2 1 64 THR MG . . 6.000 2.148 2.148 2.148 . 0 0 "[ ]" 1
732 1 52 GLN HG2 1 83 SER QB . . 6.300 5.017 5.017 5.017 . 0 0 "[ ]" 1
733 1 52 GLN HG3 1 64 THR MG . . 6.000 3.378 3.378 3.378 . 0 0 "[ ]" 1
734 1 52 GLN HG3 1 83 SER QB . . 6.300 3.994 3.994 3.994 . 0 0 "[ ]" 1
735 1 52 GLN QG 1 62 LEU MD1 . . 5.180 3.791 3.791 3.791 . 0 0 "[ ]" 1
736 1 52 GLN QG 1 64 THR MG . . 5.150 2.125 2.125 2.125 . 0 0 "[ ]" 1
737 1 52 GLN HE21 1 62 LEU HB2 . . 5.500 5.771 5.771 5.771 0.271 1 0 "[ ]" 1
738 1 52 GLN HE21 1 62 LEU HB3 . . 5.500 4.457 4.457 4.457 . 0 0 "[ ]" 1
739 1 52 GLN HE21 1 62 LEU MD1 . . 4.300 2.036 2.036 2.036 . 0 0 "[ ]" 1
740 1 52 GLN HE21 1 62 LEU MD2 . . 6.000 4.395 4.395 4.395 . 0 0 "[ ]" 1
741 1 52 GLN HE21 1 64 THR MG . . 4.300 2.623 2.623 2.623 . 0 0 "[ ]" 1
742 1 52 GLN HE22 1 62 LEU QB . . 6.300 4.572 4.572 4.572 . 0 0 "[ ]" 1
743 1 52 GLN HE22 1 62 LEU MD1 . . 4.300 2.449 2.449 2.449 . 0 0 "[ ]" 1
744 1 52 GLN HE22 1 62 LEU MD2 . . 6.500 4.800 4.800 4.800 . 0 0 "[ ]" 1
745 1 52 GLN HE22 1 64 THR MG . . 6.000 3.478 3.478 3.478 . 0 0 "[ ]" 1
746 1 52 GLN O 1 82 LEU N . 2.700 3.200 2.992 2.992 2.992 . 0 0 "[ ]" 1
747 1 52 GLN O 1 82 LEU H . . 2.400 2.154 2.154 2.154 . 0 0 "[ ]" 1
748 1 53 PHE N 1 63 GLU O . 2.700 3.200 3.344 3.344 3.344 0.144 1 0 "[ ]" 1
749 1 53 PHE H 1 63 GLU H . . 3.500 3.600 3.600 3.600 0.100 1 0 "[ ]" 1
750 1 53 PHE H 1 63 GLU O . . 2.400 2.358 2.358 2.358 . 0 0 "[ ]" 1
751 1 53 PHE H 1 64 THR HA . . 5.000 3.641 3.641 3.641 . 0 0 "[ ]" 1
752 1 53 PHE H 1 64 THR MG . . 6.000 3.936 3.936 3.936 . 0 0 "[ ]" 1
753 1 53 PHE HA 1 54 GLN H . . 2.900 2.339 2.339 2.339 . 0 0 "[ ]" 1
754 1 53 PHE HA 1 78 ILE MG . . 6.500 4.779 4.779 4.779 . 0 0 "[ ]" 1
755 1 53 PHE HA 1 81 ILE HA . . 3.300 2.554 2.554 2.554 . 0 0 "[ ]" 1
756 1 53 PHE HA 1 81 ILE MG . . 6.000 3.391 3.391 3.391 . 0 0 "[ ]" 1
757 1 53 PHE HA 1 81 ILE QG . . 6.380 4.868 4.868 4.868 . 0 0 "[ ]" 1
758 1 53 PHE HA 1 82 LEU H . . 3.300 1.851 1.851 1.851 . 0 0 "[ ]" 1
759 1 53 PHE HA 1 82 LEU MD1 . . 4.500 3.411 3.411 3.411 . 0 0 "[ ]" 1
760 1 53 PHE HA 1 83 SER H . . 5.500 3.756 3.756 3.756 . 0 0 "[ ]" 1
761 1 53 PHE HB2 1 54 GLN H . . 2.700 2.703 2.703 2.703 0.003 1 0 "[ ]" 1
762 1 53 PHE HB2 1 78 ILE MG . . 4.300 2.795 2.795 2.795 . 0 0 "[ ]" 1
763 1 53 PHE HB2 1 81 ILE HA . . 5.000 2.598 2.598 2.598 . 0 0 "[ ]" 1
764 1 53 PHE HB2 1 81 ILE QG . . 6.380 4.003 4.003 4.003 . 0 0 "[ ]" 1
765 1 53 PHE HB2 1 82 LEU H . . 5.500 3.734 3.734 3.734 . 0 0 "[ ]" 1
766 1 53 PHE HB3 1 54 GLN H . . 5.000 3.963 3.963 3.963 . 0 0 "[ ]" 1
767 1 53 PHE HB3 1 78 ILE MG . . 6.000 3.869 3.869 3.869 . 0 0 "[ ]" 1
768 1 53 PHE HB3 1 81 ILE HA . . 5.000 2.643 2.643 2.643 . 0 0 "[ ]" 1
769 1 53 PHE HB3 1 81 ILE QG . . 6.380 3.727 3.727 3.727 . 0 0 "[ ]" 1
770 1 53 PHE HB3 1 82 LEU H . . 5.500 3.439 3.439 3.439 . 0 0 "[ ]" 1
771 1 53 PHE QD 1 54 GLN H . . 5.500 3.561 3.561 3.561 . 0 0 "[ ]" 1
772 1 53 PHE QD 1 55 ARG H . . 7.200 3.686 3.686 3.686 . 0 0 "[ ]" 1
773 1 53 PHE QD 1 55 ARG HA . . 5.500 3.082 3.082 3.082 . 0 0 "[ ]" 1
774 1 53 PHE QD 1 55 ARG QB . . 8.080 4.372 4.372 4.372 . 0 0 "[ ]" 1
775 1 53 PHE QD 1 63 GLU H . . 7.200 4.700 4.700 4.700 . 0 0 "[ ]" 1
776 1 53 PHE QD 1 64 THR HA . . 5.500 4.302 4.302 4.302 . 0 0 "[ ]" 1
777 1 53 PHE QD 1 65 ILE H . . 7.200 4.372 4.372 4.372 . 0 0 "[ ]" 1
778 1 53 PHE QD 1 65 ILE HA . . 7.700 6.396 6.396 6.396 . 0 0 "[ ]" 1
779 1 53 PHE QD 1 65 ILE HB . . 5.500 4.483 4.483 4.483 . 0 0 "[ ]" 1
780 1 53 PHE QD 1 65 ILE MG . . 5.900 3.259 3.259 3.259 . 0 0 "[ ]" 1
781 1 53 PHE QD 1 65 ILE QG . . 8.080 6.019 6.019 6.019 . 0 0 "[ ]" 1
782 1 53 PHE QD 1 78 ILE MG . . 5.900 2.202 2.202 2.202 . 0 0 "[ ]" 1
783 1 53 PHE QD 1 78 ILE MD . . 6.500 3.155 3.155 3.155 . 0 0 "[ ]" 1
784 1 53 PHE QD 1 81 ILE HA . . 5.500 4.480 4.480 4.480 . 0 0 "[ ]" 1
785 1 53 PHE QD 1 82 LEU MD1 . . 8.700 5.272 5.272 5.272 . 0 0 "[ ]" 1
786 1 53 PHE QE 1 55 ARG QB . . 8.080 3.853 3.853 3.853 . 0 0 "[ ]" 1
787 1 53 PHE QE 1 63 GLU H . . 7.700 5.101 5.101 5.101 . 0 0 "[ ]" 1
788 1 53 PHE QE 1 64 THR HA . . 7.700 4.045 4.045 4.045 . 0 0 "[ ]" 1
789 1 53 PHE QE 1 65 ILE H . . 5.500 3.617 3.617 3.617 . 0 0 "[ ]" 1
790 1 53 PHE QE 1 65 ILE HA . . 7.700 4.627 4.627 4.627 . 0 0 "[ ]" 1
791 1 53 PHE QE 1 65 ILE HB . . 5.500 2.271 2.271 2.271 . 0 0 "[ ]" 1
792 1 53 PHE QE 1 65 ILE MG . . 5.900 2.078 2.078 2.078 . 0 0 "[ ]" 1
793 1 53 PHE QE 1 78 ILE MG . . 8.700 3.046 3.046 3.046 . 0 0 "[ ]" 1
794 1 53 PHE QE 1 78 ILE MD . . 8.200 2.596 2.596 2.596 . 0 0 "[ ]" 1
795 1 53 PHE HZ 1 55 ARG HE . . 5.000 4.072 4.072 4.072 . 0 0 "[ ]" 1
796 1 53 PHE HZ 1 63 GLU HB2 . . 3.300 3.512 3.512 3.512 0.212 1 0 "[ ]" 1
797 1 53 PHE HZ 1 63 GLU HB3 . . 3.300 3.379 3.379 3.379 0.079 1 0 "[ ]" 1
798 1 53 PHE HZ 1 63 GLU HG2 . . 5.500 5.656 5.656 5.656 0.156 1 0 "[ ]" 1
799 1 53 PHE HZ 1 63 GLU HG3 . . 5.500 4.601 4.601 4.601 . 0 0 "[ ]" 1
800 1 53 PHE HZ 1 65 ILE HB . . 3.800 3.446 3.446 3.446 . 0 0 "[ ]" 1
801 1 53 PHE HZ 1 65 ILE MG . . 4.800 3.993 3.993 3.993 . 0 0 "[ ]" 1
802 1 53 PHE HZ 1 65 ILE MD . . 6.500 3.751 3.751 3.751 . 0 0 "[ ]" 1
803 1 53 PHE HZ 1 73 TRP HZ2 . . 3.300 2.366 2.366 2.366 . 0 0 "[ ]" 1
804 1 53 PHE HZ 1 73 TRP HH2 . . 5.500 2.749 2.749 2.749 . 0 0 "[ ]" 1
805 1 53 PHE O 1 63 GLU N . 2.700 3.200 3.056 3.056 3.056 . 0 0 "[ ]" 1
806 1 53 PHE O 1 63 GLU H . . 2.400 2.121 2.121 2.121 . 0 0 "[ ]" 1
807 1 54 GLN N 1 80 GLU O . 2.700 3.200 3.546 3.546 3.546 0.346 1 0 "[ ]" 1
808 1 54 GLN H 1 54 GLN QB . . 3.300 2.350 2.350 2.350 . 0 0 "[ ]" 1
809 1 54 GLN H 1 55 ARG H . . 5.500 4.328 4.328 4.328 . 0 0 "[ ]" 1
810 1 54 GLN H 1 78 ILE MG . . 4.300 4.108 4.108 4.108 . 0 0 "[ ]" 1
811 1 54 GLN H 1 80 GLU H . . 5.000 3.998 3.998 3.998 . 0 0 "[ ]" 1
812 1 54 GLN H 1 80 GLU O . . 2.400 2.581 2.581 2.581 0.181 1 0 "[ ]" 1
813 1 54 GLN H 1 81 ILE HA . . 4.000 3.504 3.504 3.504 . 0 0 "[ ]" 1
814 1 54 GLN H 1 82 LEU H . . 5.500 3.500 3.500 3.500 . 0 0 "[ ]" 1
815 1 54 GLN H 1 82 LEU MD2 . . 4.300 2.712 2.712 2.712 . 0 0 "[ ]" 1
816 1 54 GLN HA 1 55 ARG H . . 2.900 2.171 2.171 2.171 . 0 0 "[ ]" 1
817 1 54 GLN HA 1 56 ASN H . . 5.500 4.510 4.510 4.510 . 0 0 "[ ]" 1
818 1 54 GLN QB 1 55 ARG H . . 5.500 3.900 3.900 3.900 . 0 0 "[ ]" 1
819 1 54 GLN QB 1 62 LEU MD2 . . 4.300 2.599 2.599 2.599 . 0 0 "[ ]" 1
820 1 54 GLN QB 1 79 HIS HD2 . . 3.300 2.511 2.511 2.511 . 0 0 "[ ]" 1
821 1 54 GLN QB 1 80 GLU H . . 5.180 4.206 4.206 4.206 . 0 0 "[ ]" 1
822 1 54 GLN QB 1 82 LEU MD1 . . 5.100 1.652 1.652 1.652 . 0 0 "[ ]" 1
823 1 54 GLN HE21 1 54 GLN HG2 . . 3.500 2.247 2.247 2.247 . 0 0 "[ ]" 1
824 1 54 GLN HG2 1 55 ARG H . . 5.500 3.599 3.599 3.599 . 0 0 "[ ]" 1
825 1 54 GLN HG2 1 56 ASN H . . 5.500 3.419 3.419 3.419 . 0 0 "[ ]" 1
826 1 54 GLN HG2 1 62 LEU MD2 . . 6.000 3.269 3.269 3.269 . 0 0 "[ ]" 1
827 1 54 GLN HG2 1 79 HIS HD2 . . 5.000 4.182 4.182 4.182 . 0 0 "[ ]" 1
828 1 54 GLN HE21 1 54 GLN HG3 . . 3.500 3.497 3.497 3.497 . 0 0 "[ ]" 1
829 1 54 GLN HG3 1 55 ARG H . . 5.500 3.599 3.599 3.599 . 0 0 "[ ]" 1
830 1 54 GLN HG3 1 56 ASN H . . 5.500 4.549 4.549 4.549 . 0 0 "[ ]" 1
831 1 54 GLN HG3 1 62 LEU MD2 . . 6.000 1.822 1.822 1.822 . 0 0 "[ ]" 1
832 1 54 GLN HG3 1 79 HIS HD2 . . 5.000 5.405 5.405 5.405 0.405 1 0 "[ ]" 1
833 1 54 GLN QG 1 56 ASN H . . 5.180 3.326 3.326 3.326 . 0 0 "[ ]" 1
834 1 54 GLN NE2 1 56 ASN O . 2.700 3.200 3.187 3.187 3.187 . 0 0 "[ ]" 1
835 1 54 GLN HE21 1 56 ASN O . . 2.400 2.287 2.287 2.287 . 0 0 "[ ]" 1
836 1 54 GLN HE21 1 57 LEU HA . . 3.300 2.127 2.127 2.127 . 0 0 "[ ]" 1
837 1 54 GLN HE21 1 57 LEU MD1 . . 4.300 2.968 2.968 2.968 . 0 0 "[ ]" 1
838 1 54 GLN HE21 1 60 PRO HA . . 3.500 3.395 3.395 3.395 . 0 0 "[ ]" 1
839 1 54 GLN HE21 1 79 HIS HD2 . . 5.500 3.940 3.940 3.940 . 0 0 "[ ]" 1
840 1 54 GLN HE22 1 57 LEU HA . . 3.300 3.334 3.334 3.334 0.034 1 0 "[ ]" 1
841 1 54 GLN HE22 1 57 LEU MD1 . . 6.000 3.131 3.131 3.131 . 0 0 "[ ]" 1
842 1 54 GLN HE22 1 60 PRO HA . . 3.300 3.071 3.071 3.071 . 0 0 "[ ]" 1
843 1 54 GLN HE22 1 79 HIS HD2 . . 5.500 5.124 5.124 5.124 . 0 0 "[ ]" 1
844 1 55 ARG N 1 61 ARG O . 2.700 3.200 2.984 2.984 2.984 . 0 0 "[ ]" 1
845 1 55 ARG H 1 55 ARG HB2 . . 3.300 2.059 2.059 2.059 . 0 0 "[ ]" 1
846 1 55 ARG H 1 55 ARG HB3 . . 3.300 3.082 3.082 3.082 . 0 0 "[ ]" 1
847 1 55 ARG H 1 56 ASN H . . 3.300 3.155 3.155 3.155 . 0 0 "[ ]" 1
848 1 55 ARG H 1 61 ARG O . . 2.400 2.254 2.254 2.254 . 0 0 "[ ]" 1
849 1 55 ARG HA 1 78 ILE HA . . 5.000 5.000 5.000 5.000 0.000 1 0 "[ ]" 1
850 1 55 ARG HA 1 78 ILE MG . . 3.900 3.068 3.068 3.068 . 0 0 "[ ]" 1
851 1 55 ARG HA 1 78 ILE MD . . 4.300 3.623 3.623 3.623 . 0 0 "[ ]" 1
852 1 55 ARG HA 1 79 HIS H . . 3.800 4.104 4.104 4.104 0.304 1 0 "[ ]" 1
853 1 55 ARG QB 1 56 ASN H . . 4.180 1.964 1.964 1.964 . 0 0 "[ ]" 1
854 1 55 ARG QG 1 78 ILE MG . . 6.500 3.793 3.793 3.793 . 0 0 "[ ]" 1
855 1 55 ARG QG 1 78 ILE MD . . 6.000 3.435 3.435 3.435 . 0 0 "[ ]" 1
856 1 56 ASN H 1 56 ASN HB2 . . 3.300 2.350 2.350 2.350 . 0 0 "[ ]" 1
857 1 56 ASN HA 1 57 LEU H . . 2.900 2.245 2.245 2.245 . 0 0 "[ ]" 1
858 1 56 ASN HA 1 79 HIS H . . 5.500 5.457 5.457 5.457 . 0 0 "[ ]" 1
859 1 56 ASN HB2 1 59 ASP H . . 5.000 3.281 3.281 3.281 . 0 0 "[ ]" 1
860 1 56 ASN HB3 1 59 ASP H . . 5.000 2.582 2.582 2.582 . 0 0 "[ ]" 1
861 1 57 LEU H 1 57 LEU HB2 . . 3.300 2.906 2.906 2.906 . 0 0 "[ ]" 1
862 1 57 LEU H 1 57 LEU HB3 . . 3.300 2.258 2.258 2.258 . 0 0 "[ ]" 1
863 1 57 LEU H 1 57 LEU HG . . 5.000 4.157 4.157 4.157 . 0 0 "[ ]" 1
864 1 57 LEU H 1 58 SER H . . 2.900 2.458 2.458 2.458 . 0 0 "[ ]" 1
865 1 57 LEU HA 1 59 ASP H . . 5.000 4.422 4.422 4.422 . 0 0 "[ ]" 1
866 1 57 LEU HA 1 79 HIS HD2 . . 3.300 3.248 3.248 3.248 . 0 0 "[ ]" 1
867 1 57 LEU HA 1 79 HIS HE1 . . 5.000 5.065 5.065 5.065 0.065 1 0 "[ ]" 1
868 1 57 LEU HB2 1 58 SER H . . 5.000 3.910 3.910 3.910 . 0 0 "[ ]" 1
869 1 57 LEU HB2 1 79 HIS HE1 . . 5.000 3.025 3.025 3.025 . 0 0 "[ ]" 1
870 1 57 LEU HB3 1 58 SER H . . 5.000 2.484 2.484 2.484 . 0 0 "[ ]" 1
871 1 57 LEU HB3 1 79 HIS HE1 . . 5.000 4.196 4.196 4.196 . 0 0 "[ ]" 1
872 1 57 LEU QB 1 58 SER H . . 4.140 2.458 2.458 2.458 . 0 0 "[ ]" 1
873 1 57 LEU HG 1 79 HIS HE1 . . 5.000 4.852 4.852 4.852 . 0 0 "[ ]" 1
874 1 57 LEU MD1 1 79 HIS HD2 . . 4.300 3.499 3.499 3.499 . 0 0 "[ ]" 1
875 1 57 LEU MD1 1 79 HIS HE1 . . 6.000 2.870 2.870 2.870 . 0 0 "[ ]" 1
876 1 57 LEU MD2 1 79 HIS HE1 . . 3.700 2.237 2.237 2.237 . 0 0 "[ ]" 1
877 1 58 SER H 1 58 SER HB2 . . 3.300 2.157 2.157 2.157 . 0 0 "[ ]" 1
878 1 58 SER H 1 58 SER HB3 . . 3.300 2.905 2.905 2.905 . 0 0 "[ ]" 1
879 1 58 SER H 1 59 ASP H . . 2.900 2.864 2.864 2.864 . 0 0 "[ ]" 1
880 1 58 SER QB 1 59 ASP H . . 4.180 2.476 2.476 2.476 . 0 0 "[ ]" 1
881 1 59 ASP H 1 59 ASP HB2 . . 3.300 2.815 2.815 2.815 . 0 0 "[ ]" 1
882 1 59 ASP H 1 59 ASP HB3 . . 3.300 2.533 2.533 2.533 . 0 0 "[ ]" 1
883 1 59 ASP HA 1 60 PRO HD2 . . 3.300 2.185 2.185 2.185 . 0 0 "[ ]" 1
884 1 59 ASP HA 1 60 PRO HD3 . . 3.300 2.241 2.241 2.241 . 0 0 "[ ]" 1
885 1 59 ASP HA 1 61 ARG H . . 5.000 4.174 4.174 4.174 . 0 0 "[ ]" 1
886 1 59 ASP O 1 61 ARG N . 2.700 3.200 2.630 2.630 2.630 0.070 1 0 "[ ]" 1
887 1 59 ASP O 1 61 ARG H . . 2.400 1.702 1.702 1.702 . 0 0 "[ ]" 1
888 1 60 PRO HD2 1 61 ARG H . . 5.500 4.023 4.023 4.023 . 0 0 "[ ]" 1
889 1 60 PRO HD3 1 61 ARG H . . 5.500 4.570 4.570 4.570 . 0 0 "[ ]" 1
890 1 60 PRO QD 1 61 ARG H . . 5.180 3.775 3.775 3.775 . 0 0 "[ ]" 1
891 1 61 ARG H 1 61 ARG QB . . 3.420 2.025 2.025 2.025 . 0 0 "[ ]" 1
892 1 61 ARG H 1 61 ARG QG . . 4.180 3.443 3.443 3.443 . 0 0 "[ ]" 1
893 1 61 ARG H 1 62 LEU H . . 5.500 4.089 4.089 4.089 . 0 0 "[ ]" 1
894 1 61 ARG HA 1 62 LEU H . . 2.900 2.323 2.323 2.323 . 0 0 "[ ]" 1
895 1 61 ARG HB2 1 62 LEU H . . 5.000 4.710 4.710 4.710 . 0 0 "[ ]" 1
896 1 61 ARG HB3 1 62 LEU H . . 5.000 4.248 4.248 4.248 . 0 0 "[ ]" 1
897 1 62 LEU H 1 62 LEU QB . . 3.490 2.036 2.036 2.036 . 0 0 "[ ]" 1
898 1 62 LEU HA 1 63 GLU H . . 2.900 2.215 2.215 2.215 . 0 0 "[ ]" 1
899 1 62 LEU HB2 1 63 GLU H . . 5.000 4.428 4.428 4.428 . 0 0 "[ ]" 1
900 1 62 LEU HB3 1 63 GLU H . . 5.000 3.454 3.454 3.454 . 0 0 "[ ]" 1
901 1 62 LEU QB 1 63 GLU H . . 4.140 3.339 3.339 3.339 . 0 0 "[ ]" 1
902 1 62 LEU MD1 1 64 THR MG . . 7.000 2.964 2.964 2.964 . 0 0 "[ ]" 1
903 1 62 LEU MD1 1 82 LEU MD1 . . 5.300 2.330 2.330 2.330 . 0 0 "[ ]" 1
904 1 62 LEU MD2 1 82 LEU MD1 . . 4.700 1.627 1.627 1.627 . 0 0 "[ ]" 1
905 1 63 GLU H 1 64 THR H . . 5.500 4.364 4.364 4.364 . 0 0 "[ ]" 1
906 1 63 GLU HA 1 64 THR H . . 2.900 2.206 2.206 2.206 . 0 0 "[ ]" 1
907 1 64 THR HA 1 65 ILE H . . 2.900 2.230 2.230 2.230 . 0 0 "[ ]" 1
908 1 64 THR HA 1 65 ILE MG . . 4.800 4.012 4.012 4.012 . 0 0 "[ ]" 1
909 1 64 THR HB 1 65 ILE H . . 5.000 3.075 3.075 3.075 . 0 0 "[ ]" 1
910 1 65 ILE H 1 66 THR H . . 5.500 4.296 4.296 4.296 . 0 0 "[ ]" 1
911 1 65 ILE HA 1 66 THR H . . 2.900 2.186 2.186 2.186 . 0 0 "[ ]" 1
912 1 65 ILE HB 1 66 THR H . . 5.000 4.378 4.378 4.378 . 0 0 "[ ]" 1
913 1 65 ILE MG 1 66 THR H . . 6.000 3.753 3.753 3.753 . 0 0 "[ ]" 1
914 1 65 ILE MG 1 67 LEU MD1 . . 5.300 3.232 3.232 3.232 . 0 0 "[ ]" 1
915 1 65 ILE MG 1 67 LEU MD2 . . 7.000 2.274 2.274 2.274 . 0 0 "[ ]" 1
916 1 65 ILE MG 1 73 TRP HE3 . . 4.300 3.803 3.803 3.803 . 0 0 "[ ]" 1
917 1 65 ILE MG 1 73 TRP HE1 . . 6.500 4.984 4.984 4.984 . 0 0 "[ ]" 1
918 1 65 ILE MG 1 73 TRP HZ3 . . 4.300 3.864 3.864 3.864 . 0 0 "[ ]" 1
919 1 65 ILE MG 1 73 TRP HZ2 . . 6.000 4.487 4.487 4.487 . 0 0 "[ ]" 1
920 1 65 ILE HG12 1 66 THR H . . 3.300 2.806 2.806 2.806 . 0 0 "[ ]" 1
921 1 65 ILE HG13 1 66 THR H . . 3.300 3.318 3.318 3.318 0.018 1 0 "[ ]" 1
922 1 65 ILE MD 1 66 THR H . . 6.000 4.378 4.378 4.378 . 0 0 "[ ]" 1
923 1 65 ILE MD 1 67 LEU HG . . 6.000 4.452 4.452 4.452 . 0 0 "[ ]" 1
924 1 65 ILE MD 1 67 LEU MD1 . . 7.000 4.373 4.373 4.373 . 0 0 "[ ]" 1
925 1 65 ILE MD 1 67 LEU MD2 . . 4.700 2.615 2.615 2.615 . 0 0 "[ ]" 1
926 1 65 ILE MD 1 73 TRP HD1 . . 3.700 3.036 3.036 3.036 . 0 0 "[ ]" 1
927 1 65 ILE MD 1 73 TRP HE3 . . 6.000 3.861 3.861 3.861 . 0 0 "[ ]" 1
928 1 65 ILE MD 1 73 TRP HE1 . . 4.300 2.697 2.697 2.697 . 0 0 "[ ]" 1
929 1 65 ILE MD 1 73 TRP HZ2 . . 4.500 3.434 3.434 3.434 . 0 0 "[ ]" 1
930 1 66 THR H 1 66 THR HB . . 2.700 2.405 2.405 2.405 . 0 0 "[ ]" 1
931 1 66 THR H 1 67 LEU H . . 5.500 4.436 4.436 4.436 . 0 0 "[ ]" 1
932 1 66 THR HA 1 67 LEU H . . 2.900 2.162 2.162 2.162 . 0 0 "[ ]" 1
933 1 66 THR HB 1 67 LEU H . . 5.500 4.366 4.366 4.366 . 0 0 "[ ]" 1
934 1 66 THR MG 1 68 GLN HE21 . . 6.000 2.421 2.421 2.421 . 0 0 "[ ]" 1
935 1 66 THR MG 1 68 GLN HE22 . . 6.000 2.866 2.866 2.866 . 0 0 "[ ]" 1
936 1 66 THR MG 1 87 TYR QE . . 8.200 4.197 4.197 4.197 . 0 0 "[ ]" 1
937 1 67 LEU H 1 68 GLN H . . 5.500 4.484 4.484 4.484 . 0 0 "[ ]" 1
938 1 67 LEU HA 1 68 GLN H . . 2.900 2.168 2.168 2.168 . 0 0 "[ ]" 1
939 1 67 LEU MD1 1 73 TRP HA . . 6.500 5.818 5.818 5.818 . 0 0 "[ ]" 1
940 1 67 LEU MD2 1 72 SER HA . . 6.000 3.812 3.812 3.812 . 0 0 "[ ]" 1
941 1 68 GLN H 1 68 GLN QG . . 4.100 2.171 2.171 2.171 . 0 0 "[ ]" 1
942 1 68 GLN H 1 69 LYS H . . 5.500 4.537 4.537 4.537 . 0 0 "[ ]" 1
943 1 68 GLN HA 1 69 LYS H . . 2.900 2.626 2.626 2.626 . 0 0 "[ ]" 1
944 1 68 GLN HB2 1 69 LYS H . . 3.300 3.233 3.233 3.233 . 0 0 "[ ]" 1
945 1 68 GLN HB3 1 69 LYS H . . 2.900 2.141 2.141 2.141 . 0 0 "[ ]" 1
946 1 68 GLN O 1 71 GLY N . 2.700 3.200 2.818 2.818 2.818 . 0 0 "[ ]" 1
947 1 68 GLN O 1 71 GLY H . . 2.400 2.044 2.044 2.044 . 0 0 "[ ]" 1
948 1 69 LYS H 1 69 LYS HB2 . . 3.300 2.697 2.697 2.697 . 0 0 "[ ]" 1
949 1 69 LYS H 1 69 LYS HG2 . . 3.800 3.419 3.419 3.419 . 0 0 "[ ]" 1
950 1 69 LYS H 1 69 LYS HG3 . . 3.800 1.904 1.904 1.904 . 0 0 "[ ]" 1
951 1 69 LYS HA 1 70 TRP H . . 2.900 2.176 2.176 2.176 . 0 0 "[ ]" 1
952 1 69 LYS HA 1 71 GLY H . . 3.300 3.536 3.536 3.536 0.236 1 0 "[ ]" 1
953 1 69 LYS HB2 1 70 TRP H . . 5.000 4.121 4.121 4.121 . 0 0 "[ ]" 1
954 1 69 LYS HB2 1 70 TRP HD1 . . 3.300 3.121 3.121 3.121 . 0 0 "[ ]" 1
955 1 69 LYS HB2 1 70 TRP HE1 . . 5.000 4.588 4.588 4.588 . 0 0 "[ ]" 1
956 1 69 LYS HB3 1 70 TRP H . . 5.000 3.368 3.368 3.368 . 0 0 "[ ]" 1
957 1 69 LYS HB3 1 70 TRP HD1 . . 3.300 3.232 3.232 3.232 . 0 0 "[ ]" 1
958 1 69 LYS HB3 1 70 TRP HE1 . . 5.500 3.796 3.796 3.796 . 0 0 "[ ]" 1
959 1 70 TRP H 1 70 TRP HA . . 2.700 2.288 2.288 2.288 . 0 0 "[ ]" 1
960 1 70 TRP H 1 70 TRP HD1 . . 5.500 4.279 4.279 4.279 . 0 0 "[ ]" 1
961 1 70 TRP H 1 70 TRP HE3 . . 5.000 4.050 4.050 4.050 . 0 0 "[ ]" 1
962 1 70 TRP H 1 71 GLY H . . 3.300 2.676 2.676 2.676 . 0 0 "[ ]" 1
963 1 70 TRP HA 1 70 TRP HD1 . . 5.000 4.618 4.618 4.618 . 0 0 "[ ]" 1
964 1 70 TRP HA 1 70 TRP HE3 . . 2.700 2.536 2.536 2.536 . 0 0 "[ ]" 1
965 1 70 TRP QB 1 70 TRP HD1 . . 3.520 2.470 2.470 2.470 . 0 0 "[ ]" 1
966 1 70 TRP QB 1 70 TRP HE3 . . 3.660 2.923 2.923 2.923 . 0 0 "[ ]" 1
967 1 71 GLY H 1 72 SER H . . 5.500 4.635 4.635 4.635 . 0 0 "[ ]" 1
968 1 71 GLY HA2 1 72 SER H . . 2.900 2.322 2.322 2.322 . 0 0 "[ ]" 1
969 1 72 SER HA 1 73 TRP H . . 2.900 2.386 2.386 2.386 . 0 0 "[ ]" 1
970 1 72 SER HB2 1 73 TRP H . . 3.300 3.083 3.083 3.083 . 0 0 "[ ]" 1
971 1 72 SER HB3 1 73 TRP H . . 3.300 3.028 3.028 3.028 . 0 0 "[ ]" 1
972 1 72 SER QB 1 73 TRP H . . 2.980 2.722 2.722 2.722 . 0 0 "[ ]" 1
973 1 73 TRP HA 1 73 TRP HD1 . . 2.700 2.080 2.080 2.080 . 0 0 "[ ]" 1
974 1 73 TRP HA 1 73 TRP HE3 . . 5.500 5.281 5.281 5.281 . 0 0 "[ ]" 1
975 1 73 TRP HD1 1 75 PRO QG . . 5.880 4.980 4.980 4.980 . 0 0 "[ ]" 1
976 1 73 TRP HE3 1 75 PRO QG . . 5.880 4.133 4.133 4.133 . 0 0 "[ ]" 1
977 1 73 TRP HE3 1 78 ILE MD . . 6.500 4.978 4.978 4.978 . 0 0 "[ ]" 1
978 1 73 TRP HE1 1 75 PRO HA . . 5.000 3.881 3.881 3.881 . 0 0 "[ ]" 1
979 1 73 TRP HE1 1 75 PRO QB . . 4.180 2.838 2.838 2.838 . 0 0 "[ ]" 1
980 1 73 TRP HZ3 1 78 ILE MG . . 6.000 3.878 3.878 3.878 . 0 0 "[ ]" 1
981 1 73 TRP HZ3 1 78 ILE MD . . 4.800 3.634 3.634 3.634 . 0 0 "[ ]" 1
982 1 73 TRP HZ3 1 81 ILE MD . . 3.700 2.902 2.902 2.902 . 0 0 "[ ]" 1
983 1 73 TRP HZ2 1 75 PRO HB2 . . 5.000 4.137 4.137 4.137 . 0 0 "[ ]" 1
984 1 73 TRP HZ2 1 75 PRO HB3 . . 5.000 2.948 2.948 2.948 . 0 0 "[ ]" 1
985 1 73 TRP HZ2 1 75 PRO QG . . 5.880 3.606 3.606 3.606 . 0 0 "[ ]" 1
986 1 73 TRP HZ2 1 78 ILE MD . . 4.300 2.635 2.635 2.635 . 0 0 "[ ]" 1
987 1 73 TRP HH2 1 78 ILE MG . . 4.300 2.771 2.771 2.771 . 0 0 "[ ]" 1
988 1 73 TRP HH2 1 78 ILE MD . . 4.300 1.903 1.903 1.903 . 0 0 "[ ]" 1
989 1 74 ASN HA 1 75 PRO HD2 . . 3.300 2.033 2.033 2.033 . 0 0 "[ ]" 1
990 1 74 ASN HA 1 75 PRO HD3 . . 3.300 2.933 2.933 2.933 . 0 0 "[ ]" 1
991 1 74 ASN HA 1 76 GLY H . . 5.500 4.866 4.866 4.866 . 0 0 "[ ]" 1
992 1 75 PRO HG2 1 76 GLY H . . 5.000 1.513 1.513 1.513 . 0 0 "[ ]" 1
993 1 75 PRO HG3 1 76 GLY H . . 5.000 3.096 3.096 3.096 . 0 0 "[ ]" 1
994 1 75 PRO QG 1 76 GLY H . . 4.140 1.510 1.510 1.510 . 0 0 "[ ]" 1
995 1 75 PRO HD2 1 76 GLY H . . 5.500 3.435 3.435 3.435 . 0 0 "[ ]" 1
996 1 75 PRO HD3 1 76 GLY H . . 5.500 4.135 4.135 4.135 . 0 0 "[ ]" 1
997 1 75 PRO QD 1 76 GLY H . . 5.180 3.276 3.276 3.276 . 0 0 "[ ]" 1
998 1 76 GLY H 1 76 GLY HA3 . . 2.900 2.902 2.902 2.902 0.002 1 0 "[ ]" 1
999 1 76 GLY H 1 77 HIS H . . 5.500 2.456 2.456 2.456 . 0 0 "[ ]" 1
1000 1 76 GLY HA2 1 77 HIS H . . 2.900 2.560 2.560 2.560 . 0 0 "[ ]" 1
1001 1 77 HIS H 1 77 HIS QB . . 3.670 2.988 2.988 2.988 . 0 0 "[ ]" 1
1002 1 77 HIS HA 1 78 ILE H . . 2.900 2.226 2.226 2.226 . 0 0 "[ ]" 1
1003 1 77 HIS HB2 1 78 ILE H . . 5.500 4.545 4.545 4.545 . 0 0 "[ ]" 1
1004 1 77 HIS HB3 1 78 ILE H . . 5.500 4.494 4.494 4.494 . 0 0 "[ ]" 1
1005 1 77 HIS QB 1 77 HIS HD2 . . 3.560 2.533 2.533 2.533 . 0 0 "[ ]" 1
1006 1 77 HIS HE1 1 79 HIS HA . . 3.300 3.574 3.574 3.574 0.274 1 0 "[ ]" 1
1007 1 78 ILE H 1 78 ILE HB . . 3.300 2.489 2.489 2.489 . 0 0 "[ ]" 1
1008 1 78 ILE HA 1 79 HIS H . . 2.900 2.289 2.289 2.289 . 0 0 "[ ]" 1
1009 1 78 ILE HB 1 79 HIS H . . 5.500 3.888 3.888 3.888 . 0 0 "[ ]" 1
1010 1 78 ILE MG 1 79 HIS H . . 3.700 2.023 2.023 2.023 . 0 0 "[ ]" 1
1011 1 78 ILE MG 1 80 GLU H . . 4.300 2.815 2.815 2.815 . 0 0 "[ ]" 1
1012 1 78 ILE MG 1 81 ILE MD . . 5.300 3.279 3.279 3.279 . 0 0 "[ ]" 1
1013 1 78 ILE MD 1 79 HIS H . . 6.000 3.498 3.498 3.498 . 0 0 "[ ]" 1
1014 1 79 HIS H 1 79 HIS HB2 . . 3.300 2.643 2.643 2.643 . 0 0 "[ ]" 1
1015 1 79 HIS H 1 79 HIS HB3 . . 3.300 2.341 2.341 2.341 . 0 0 "[ ]" 1
1016 1 79 HIS H 1 80 GLU H . . 3.300 3.321 3.321 3.321 0.021 1 0 "[ ]" 1
1017 1 79 HIS HB2 1 80 GLU H . . 5.000 3.572 3.572 3.572 . 0 0 "[ ]" 1
1018 1 79 HIS HB3 1 80 GLU H . . 5.000 2.092 2.092 2.092 . 0 0 "[ ]" 1
1019 1 79 HIS QB 1 79 HIS HD2 . . 3.560 2.536 2.536 2.536 . 0 0 "[ ]" 1
1020 1 79 HIS QB 1 80 GLU H . . 4.140 2.079 2.079 2.079 . 0 0 "[ ]" 1
1021 1 79 HIS HD2 1 80 GLU H . . 5.000 2.984 2.984 2.984 . 0 0 "[ ]" 1
1022 1 79 HIS HD2 1 80 GLU HB2 . . 5.000 4.539 4.539 4.539 . 0 0 "[ ]" 1
1023 1 79 HIS HD2 1 80 GLU HB3 . . 5.000 3.471 3.471 3.471 . 0 0 "[ ]" 1
1024 1 79 HIS HD2 1 80 GLU QB . . 4.140 3.367 3.367 3.367 . 0 0 "[ ]" 1
1025 1 80 GLU HA 1 81 ILE H . . 2.900 2.283 2.283 2.283 . 0 0 "[ ]" 1
1026 1 81 ILE HA 1 82 LEU H . . 2.900 2.216 2.216 2.216 . 0 0 "[ ]" 1
1027 1 82 LEU H 1 82 LEU HB2 . . 3.300 2.526 2.526 2.526 . 0 0 "[ ]" 1
1028 1 82 LEU H 1 82 LEU HG . . 5.000 2.260 2.260 2.260 . 0 0 "[ ]" 1
1029 1 82 LEU H 1 82 LEU MD2 . . 3.700 2.899 2.899 2.899 . 0 0 "[ ]" 1
1030 1 82 LEU H 1 83 SER H . . 2.900 2.567 2.567 2.567 . 0 0 "[ ]" 1
1031 1 82 LEU HB2 1 83 SER H . . 5.500 2.099 2.099 2.099 . 0 0 "[ ]" 1
1032 1 82 LEU HB3 1 83 SER H . . 5.000 3.362 3.362 3.362 . 0 0 "[ ]" 1
1033 1 83 SER HA 1 84 ILE H . . 2.900 2.499 2.499 2.499 . 0 0 "[ ]" 1
1034 1 84 ILE H 1 84 ILE HB . . 2.700 2.595 2.595 2.595 . 0 0 "[ ]" 1
1035 1 84 ILE HA 1 85 ARG H . . 2.900 2.174 2.174 2.174 . 0 0 "[ ]" 1
1036 1 84 ILE MG 1 86 ILE H . . 6.500 3.978 3.978 3.978 . 0 0 "[ ]" 1
1037 1 84 ILE MG 1 86 ILE QG . . 6.880 2.448 2.448 2.448 . 0 0 "[ ]" 1
1038 1 84 ILE MG 1 86 ILE MD . . 5.300 3.129 3.129 3.129 . 0 0 "[ ]" 1
1039 1 85 ARG H 1 85 ARG HB2 . . 3.300 3.196 3.196 3.196 . 0 0 "[ ]" 1
1040 1 85 ARG H 1 85 ARG HB3 . . 3.300 2.486 2.486 2.486 . 0 0 "[ ]" 1
1041 1 85 ARG HA 1 86 ILE H . . 2.900 2.180 2.180 2.180 . 0 0 "[ ]" 1
1042 1 85 ARG HB2 1 86 ILE H . . 5.000 4.154 4.154 4.154 . 0 0 "[ ]" 1
1043 1 85 ARG HB3 1 86 ILE H . . 5.000 4.311 4.311 4.311 . 0 0 "[ ]" 1
1044 1 85 ARG HG2 1 87 TYR QD . . 7.200 3.355 3.355 3.355 . 0 0 "[ ]" 1
1045 1 85 ARG HG2 1 87 TYR QE . . 7.200 3.260 3.260 3.260 . 0 0 "[ ]" 1
1046 1 85 ARG HG3 1 87 TYR QD . . 7.200 4.927 4.927 4.927 . 0 0 "[ ]" 1
1047 1 85 ARG HG3 1 87 TYR QE . . 7.200 4.874 4.874 4.874 . 0 0 "[ ]" 1
1048 1 85 ARG QG 1 87 TYR QE . . 6.350 3.214 3.214 3.214 . 0 0 "[ ]" 1
1049 1 85 ARG HD2 1 87 TYR QE . . 7.200 4.603 4.603 4.603 . 0 0 "[ ]" 1
1050 1 85 ARG HD3 1 87 TYR QE . . 7.200 2.988 2.988 2.988 . 0 0 "[ ]" 1
1051 1 85 ARG QD 1 87 TYR QE . . 6.350 2.952 2.952 2.952 . 0 0 "[ ]" 1
1052 1 86 ILE H 1 86 ILE HB . . 3.300 2.623 2.623 2.623 . 0 0 "[ ]" 1
1053 1 86 ILE H 1 86 ILE MG . . 4.500 3.843 3.843 3.843 . 0 0 "[ ]" 1
1054 1 86 ILE HA 1 87 TYR H . . 2.900 2.204 2.204 2.204 . 0 0 "[ ]" 1
1055 1 86 ILE HA 1 87 TYR QD . . 7.200 2.912 2.912 2.912 . 0 0 "[ ]" 1
1056 1 86 ILE HB 1 87 TYR H . . 5.500 4.075 4.075 4.075 . 0 0 "[ ]" 1
1057 1 87 TYR H 1 87 TYR HB2 . . 3.300 2.292 2.292 2.292 . 0 0 "[ ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 1
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms .
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 52 GLN 0.000 0.000 . 0 "[ ]"
1 83 SER 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 52 GLN O 1 83 SER N . 2.700 . 2.960 2.960 2.960 . 0 0 "[ ]" 2
stop_
save_
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